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PUBCHEM-ZINC03737929

 MMsINC code: MMs03065005
Type: Neutral
Formula: C21H25N3
SMILES:   [nH]1c2c(c3c1cc(cc3C)C)CCNC2c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H25N3/c1-13-11-14(2)19-17-9-10-22-20(21(17)23-18(19)12-13)15-5-7-16(8-6-15)24(3)4/h5-8,11-12,20,22-23H,9-10H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -4.39522  SlogP: 4.18131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947843  Sterimol/B1: 2.07277  Sterimol/B2: 4.01427  Sterimol/B3: 4.12344
  Sterimol/B4: 9.82129  Sterimol/L: 15.7645 
 
 Surface and Volume Properties
  Accessible surface: 593.683  Positive charged surface: 430.451  Negative charged surface: 158.47  Volume: 336.375
  Hydrophobic surface: 561.26  Hydrophilic surface: 32.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03065006
PUBCHEM-ZINC03737929