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PUBCHEM-ZINC06066711

 MMsINC code: MMs03519603
Type: Neutral
Formula: C24H33N5O2+2
SMILES:   O(CC(=O)Nc1cc2[nH]c([n+](c2cc1)C)CCN1CC[NH+](CC1)C)c1cc(ccc1
)C
InChI:   InChI=1/C24H31N5O2/c1-18-5-4-6-20(15-18)31-17-24(30)25-19-7-8-22-21(16-19)26-23(28(22)3)9-10-29-13-11-27(2)12-14-29/h4-8,15-16H,9-14,17H2,1-3H3,(H,25,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -3.98201  SlogP: 1.05029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149184  Sterimol/B1: 2.28762  Sterimol/B2: 3.07917  Sterimol/B3: 3.65373
  Sterimol/B4: 9.23105  Sterimol/L: 24.8876 
 
 Surface and Volume Properties
  Accessible surface: 791.752  Positive charged surface: 613.56  Negative charged surface: 178.192  Volume: 433
  Hydrophobic surface: 623.246  Hydrophilic surface: 168.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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: no related molecules available.