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CHEMDIV-ZINC06781453

 MMsINC code: MMs01021804
Type: Neutral
Formula: C20H31N5O4
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCCN1CCOCC1)c1cccnc1
InChI:   InChI=1/C20H31N5O4/c26-19(22-5-2-6-24-7-11-28-12-8-24)20(27)23-16-18(17-3-1-4-21-15-17)25-9-13-29-14-10-25/h1,3-4,15,18H,2,5-14,16H2,(H,22,26)(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -1.02595  SlogP: -0.4949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358091  Sterimol/B1: 2.42088  Sterimol/B2: 2.97193  Sterimol/B3: 5.11555
  Sterimol/B4: 7.41657  Sterimol/L: 21.4662 
 
 Surface and Volume Properties
  Accessible surface: 718.947  Positive charged surface: 593.239  Negative charged surface: 125.708  Volume: 392.75
  Hydrophobic surface: 575.767  Hydrophilic surface: 143.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01021805
CHEMDIV-ZINC06781453