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CHEMDIV-ZINC04731121

 MMsINC code: MMs00945382
Type: Neutral
Formula: C21H29N5O3
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)NCCCN1CCC(CC1)C
InChI:   InChI=1/C21H29N5O3/c1-16-7-11-25(12-8-16)10-4-9-22-19(27)13-23-20(28)14-26-15-24-18-6-3-2-5-17(18)21(26)29/h2-3,5-6,15-16H,4,7-14H2,1H3,(H,22,27)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -3.69591  SlogP: 1.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253942  Sterimol/B1: 2.14552  Sterimol/B2: 4.07866  Sterimol/B3: 4.16132
  Sterimol/B4: 5.89874  Sterimol/L: 24.8228 
 
 Surface and Volume Properties
  Accessible surface: 733.836  Positive charged surface: 542.441  Negative charged surface: 191.395  Volume: 390.375
  Hydrophobic surface: 543.697  Hydrophilic surface: 190.139
 
 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


MMs00945383
CHEMDIV-ZINC04731121