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ASINEX-ZINC05001253

 MMsINC code: MMs00430385
Type: Ionized
Formula: C24H31N4O3+
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N1CC[NH+](CC1)Cc1ccccc1)C(C)
C
InChI:   InChI=1/C24H30N4O3/c1-18(2)31-24(30)22-15-21-20(9-10-25(21)3)28(22)17-23(29)27-13-11-26(12-14-27)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16-17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -2.92071  SlogP: 2.3643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945536  Sterimol/B1: 2.53089  Sterimol/B2: 3.31997  Sterimol/B3: 5.48718
  Sterimol/B4: 7.81402  Sterimol/L: 19.4697 
 
 Surface and Volume Properties
  Accessible surface: 690.06  Positive charged surface: 476.667  Negative charged surface: 213.393  Volume: 431.375
  Hydrophobic surface: 564.264  Hydrophilic surface: 125.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00430384
ASINEX-ZINC05001253