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NCID-ZINC01730826

 MMsINC code: MMs02353680
Type: Neutral
Formula: C21H31N3O
SMILES:   O=C(NC(CCN(C)C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C21H31N3O/c1-5-24(6-2)16-21(25)22-20(14-15-23(3)4)19-13-9-11-17-10-7-8-12-18(17)19/h7-13,20H,5-6,14-16H2,1-4H3,(H,22,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -4.06086  SlogP: 3.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177348  Sterimol/B1: 2.94962  Sterimol/B2: 5.53841  Sterimol/B3: 6.34524
  Sterimol/B4: 7.28506  Sterimol/L: 15.2237 
 
 Surface and Volume Properties
  Accessible surface: 663.393  Positive charged surface: 470.975  Negative charged surface: 181.962  Volume: 373.625
  Hydrophobic surface: 587.449  Hydrophilic surface: 75.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02353681
NCID-ZINC01730826