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PUBCHEM-ZINC03713791

 MMsINC code: MMs03054730
Type: Ionized
Formula: C21H31N3+2
SMILES:   [NH2+]1CCC[NH+](CC1)C(c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H29N3/c1-17-5-7-18(8-6-17)21(24-15-4-13-22-14-16-24)19-9-11-20(12-10-19)23(2)3/h5-12,21-22H,4,13-16H2,1-3H3/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.5 g/mol  logS: -3.49433  SlogP: 1.09792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162641  Sterimol/B1: 2.22708  Sterimol/B2: 3.08447  Sterimol/B3: 4.78091
  Sterimol/B4: 11.229  Sterimol/L: 14.5042 
 
 Surface and Volume Properties
  Accessible surface: 623.228  Positive charged surface: 506.646  Negative charged surface: 116.581  Volume: 364.375
  Hydrophobic surface: 563.385  Hydrophilic surface: 59.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03054729
PUBCHEM-ZINC03713791