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PUBCHEM-ZINC05138341

 MMsINC code: MMs03210331
Type: Neutral
Formula: C18H23N3O
SMILES:   O=C(N)C(CCNC(C)C)(c1ccccc1)c1ncccc1
InChI:   InChI=1/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -2.7334  SlogP: 2.2411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186172  Sterimol/B1: 3.56773  Sterimol/B2: 4.07706  Sterimol/B3: 5.1893
  Sterimol/B4: 7.1597  Sterimol/L: 14.4122 
 
 Surface and Volume Properties
  Accessible surface: 553.613  Positive charged surface: 361.833  Negative charged surface: 191.78  Volume: 308.625
  Hydrophobic surface: 426.027  Hydrophilic surface: 127.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03210332
PUBCHEM-ZINC05138341