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PUBCHEM-ZINC03689443

 MMsINC code: MMs03043110
Type: Ionized
Formula: C20H29N4+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCc12)-c1cc(C)c(cc1)C)CC
InChI:   InChI=1/C20H28N4/c1-4-23-11-5-6-16(13-23)19-18-9-10-21-20(18)24(22-19)17-8-7-14(2)15(3)12-17/h7-8,12,16,21H,4-6,9-11,13H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.48 g/mol  logS: -3.59382  SlogP: 2.23931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748886  Sterimol/B1: 2.27689  Sterimol/B2: 3.15268  Sterimol/B3: 5.7219
  Sterimol/B4: 9.00327  Sterimol/L: 16.538 
 
 Surface and Volume Properties
  Accessible surface: 626.486  Positive charged surface: 467.528  Negative charged surface: 158.958  Volume: 349.875
  Hydrophobic surface: 549.232  Hydrophilic surface: 77.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03043109
PUBCHEM-ZINC03689443