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CHEMDIV-ZINC06808306

 MMsINC code: MMs01035805
Type: Neutral
Formula: C22H29N5O4
SMILES:   O1CCN(CC1)CCCNC(=O)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1
InChI:   InChI=1/C22H29N5O4/c28-20(23-8-4-9-26-11-13-31-14-12-26)21(29)24-16-6-7-18-17(15-16)22(30)27-10-3-1-2-5-19(27)25-18/h6-7,15H,1-5,8-14H2,(H,23,28)(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -3.48733  SlogP: 1.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244497  Sterimol/B1: 2.097  Sterimol/B2: 3.41032  Sterimol/B3: 5.13382
  Sterimol/B4: 5.34059  Sterimol/L: 23.8966 
 
 Surface and Volume Properties
  Accessible surface: 728.238  Positive charged surface: 554.751  Negative charged surface: 173.488  Volume: 403.25
  Hydrophobic surface: 569.754  Hydrophilic surface: 158.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01035806
CHEMDIV-ZINC06808306