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CHEMDIV-ZINC04731120

 MMsINC code: MMs00945380
Type: Neutral
Formula: C21H29N5O3
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)NCCCN1CCCCCC1
InChI:   InChI=1/C21H29N5O3/c27-19(22-10-7-13-25-11-5-1-2-6-12-25)14-23-20(28)15-26-16-24-18-9-4-3-8-17(18)21(26)29/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,22,27)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -3.38246  SlogP: 1.3007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283267  Sterimol/B1: 2.71214  Sterimol/B2: 3.05088  Sterimol/B3: 5.39455
  Sterimol/B4: 5.59736  Sterimol/L: 23.848 
 
 Surface and Volume Properties
  Accessible surface: 727.854  Positive charged surface: 533.477  Negative charged surface: 194.377  Volume: 390.75
  Hydrophobic surface: 557.103  Hydrophilic surface: 170.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00945381
CHEMDIV-ZINC04731120