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COMGENEX-ZINC00250702

 MMsINC code: MMs01120801
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCC(C)C)CC)c1ccccc1
InChI:   InChI=1/C21H25N3O/c1-4-18(22-14-15(2)3)20-23-19-13-9-8-12-17(19)21(25)24(20)16-10-6-5-7-11-16/h5-13,15,18,22H,4,14H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.93599  SlogP: 4.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308718  Sterimol/B1: 2.47639  Sterimol/B2: 5.65067  Sterimol/B3: 7.08382
  Sterimol/B4: 7.0875  Sterimol/L: 13.6777 
 
 Surface and Volume Properties
  Accessible surface: 608.146  Positive charged surface: 381.873  Negative charged surface: 226.273  Volume: 347.875
  Hydrophobic surface: 511.231  Hydrophilic surface: 96.915
 
 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


MMs01120802
COMGENEX-ZINC00250702