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NIH-ZINC06529245

 MMsINC code: MMs02538610
Type: Ionized
Formula: C21H29ClN6O3+2
SMILES:   Clc1ccccc1Cn1c2c(nc1C[NH+]1CC[NH+](CC1)CCO)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(13-15-5-3-4-6-16(15)22)17(23-19)14-27-9-7-26(8-10-27)11-12-29/h3-6,29H,7-14H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.955 g/mol  logS: -2.6892  SlogP: -0.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11506  Sterimol/B1: 2.17594  Sterimol/B2: 3.95346  Sterimol/B3: 4.76558
  Sterimol/B4: 9.68878  Sterimol/L: 17.1716 
 
 Surface and Volume Properties
  Accessible surface: 667.794  Positive charged surface: 523.739  Negative charged surface: 144.055  Volume: 420.625
  Hydrophobic surface: 507.985  Hydrophilic surface: 159.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02538609
NIH-ZINC06529245