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SIAL-ZINC04542545

 MMsINC code: MMs03920593
Type: Neutral
Formula: C23H29N3
SMILES:   n1c2c(cccc2)c(NCCN(CC)CC)cc1-c1ccc(cc1)CC
InChI:   InChI=1/C23H29N3/c1-4-18-11-13-19(14-12-18)22-17-23(24-15-16-26(5-2)6-3)20-9-7-8-10-21(20)25-22/h7-14,17H,4-6,15-16H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.506 g/mol  logS: -5.70651  SlogP: 5.21787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489804  Sterimol/B1: 2.48239  Sterimol/B2: 2.71626  Sterimol/B3: 4.65596
  Sterimol/B4: 11.4937  Sterimol/L: 16.9716 
 
 Surface and Volume Properties
  Accessible surface: 680.014  Positive charged surface: 446.588  Negative charged surface: 223.745  Volume: 379.375
  Hydrophobic surface: 582.132  Hydrophilic surface: 97.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03920594
SIAL-ZINC04542545