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CHEMDIV-ZINC01460127

 MMsINC code: MMs00866239
Type: Neutral
Formula: C17H23N5O
SMILES:   o1c2c(nc1NC=1NCN(CN=1)C1CCCCC1C)cccc2
InChI:   InChI=1/C17H23N5O/c1-12-6-2-4-8-14(12)22-10-18-16(19-11-22)21-17-20-13-7-3-5-9-15(13)23-17/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H2,18,19,20,21)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.299747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.405 g/mol  logS: -3.88535  SlogP: 2.9946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372587  Sterimol/B1: 1.969  Sterimol/B2: 3.03993  Sterimol/B3: 4.65534
  Sterimol/B4: 6.10893  Sterimol/L: 17.765 
 
 Surface and Volume Properties
  Accessible surface: 564.672  Positive charged surface: 415.397  Negative charged surface: 149.275  Volume: 305.5
  Hydrophobic surface: 421.832  Hydrophilic surface: 142.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.