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CHEMDIV-ZINC02843099

 MMsINC code: MMs00888270
Type: Ionized
Formula: C29H29N6O2+
SMILES:   O1CC[NH+](CC1)CCn1c2c(nc1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)c
ccc2
InChI:   InChI=1/C29H28N6O2/c36-28(24-21-35(23-11-5-2-6-12-23)32-27(24)22-9-3-1-4-10-22)31-29-30-25-13-7-8-14-26(25)34(29)16-15-33-17-19-37-20-18-33/h1-14,21H,15-20H2,(H,30,31,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.591 g/mol  logS: -6.98439  SlogP: 3.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472426  Sterimol/B1: 3.03224  Sterimol/B2: 3.67672  Sterimol/B3: 4.14294
  Sterimol/B4: 12.1108  Sterimol/L: 16.7648 
 
 Surface and Volume Properties
  Accessible surface: 810.508  Positive charged surface: 501.154  Negative charged surface: 309.354  Volume: 484.625
  Hydrophobic surface: 696.382  Hydrophilic surface: 114.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs00888269
CHEMDIV-ZINC02843099