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NCID-ZINC01873674

 MMsINC code: MMs02377183
Type: Neutral
Formula: C21H31N3O
SMILES:   O(C)c1cc2c(nc3c(CCCC3)c2NCCCN(CC)CC)cc1
InChI:   InChI=1/C21H31N3O/c1-4-24(5-2)14-8-13-22-21-17-9-6-7-10-19(17)23-20-12-11-16(25-3)15-18(20)21/h11-12,15H,4-10,13-14H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -3.66315  SlogP: 4.26594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066251  Sterimol/B1: 2.23889  Sterimol/B2: 4.9688  Sterimol/B3: 6.03372
  Sterimol/B4: 8.36767  Sterimol/L: 15.3489 
 
 Surface and Volume Properties
  Accessible surface: 655.353  Positive charged surface: 510.472  Negative charged surface: 141.384  Volume: 363.25
  Hydrophobic surface: 566.974  Hydrophilic surface: 88.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02377184
NCID-ZINC01873674