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ANALYTICONDISCOVERY-ZINC05433793

 MMsINC code: MMs00037624
Type: Neutral
Formula: C23H27N5O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1n(ccc1)C)C(=O)c1ccccc1
InChI:   InChI=1/C23H27N5O4/c1-26-12-6-10-18(26)23(32)27-13-14-28(22(31)16-7-3-2-4-8-16)19(15-27)21(30)25-17-9-5-11-24-20(17)29/h2-4,6-8,10,12,17,19H,5,9,11,13-15H2,1H3,(H,24,29)(H,25,30)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.5 g/mol  logS: -2.79601  SlogP: 0.7459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581303  Sterimol/B1: 2.25261  Sterimol/B2: 2.50522  Sterimol/B3: 4.34628
  Sterimol/B4: 12.487  Sterimol/L: 17.8041 
 
 Surface and Volume Properties
  Accessible surface: 707.911  Positive charged surface: 486.469  Negative charged surface: 221.442  Volume: 407.375
  Hydrophobic surface: 553.213  Hydrophilic surface: 154.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.