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PUBCHEM-ZINC04489665

 MMsINC code: MMs03125781
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1NCCCCC1NC(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1
InChI:   InChI=1/C21H25N5O3/c27-19(25-17-8-4-5-10-24-20(17)28)9-13-26(15-16-6-2-1-3-7-16)21(29)18-14-22-11-12-23-18/h1-3,6-7,11-12,14,17H,4-5,8-10,13,15H2,(H,24,28)(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -1.81077  SlogP: 1.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895841  Sterimol/B1: 3.30681  Sterimol/B2: 3.72446  Sterimol/B3: 4.78504
  Sterimol/B4: 7.81373  Sterimol/L: 16.79 
 
 Surface and Volume Properties
  Accessible surface: 638.879  Positive charged surface: 443.816  Negative charged surface: 195.063  Volume: 375.875
  Hydrophobic surface: 500.5  Hydrophilic surface: 138.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.