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PUBCHEM-ZINC06382008

 MMsINC code: MMs03696585
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(NC(CCCN(CC)CC)C)c1c2c(ccc1)c(N)ccc2
InChI:   InChI=1/C20H29N3O/c1-4-23(5-2)14-8-9-15(3)22-20(24)18-12-6-11-17-16(18)10-7-13-19(17)21/h6-7,10-13,15H,4-5,8-9,14,21H2,1-3H3,(H,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.41283  SlogP: 3.6623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1196  Sterimol/B1: 2.33535  Sterimol/B2: 2.39455  Sterimol/B3: 6.69196
  Sterimol/B4: 7.91133  Sterimol/L: 16.6148 
 
 Surface and Volume Properties
  Accessible surface: 643.411  Positive charged surface: 436.19  Negative charged surface: 195.681  Volume: 350.875
  Hydrophobic surface: 501.569  Hydrophilic surface: 141.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03696586
PUBCHEM-ZINC06382008