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PUBCHEM-ZINC03875056

 MMsINC code: MMs03082768
Type: Neutral
Formula: C29H37N5O2
SMILES:   O=C(Nc1cc2nc3cc(NC(=O)CCN4CCCCC4)ccc3cc2cc1)CCN1CCCCC1
InChI:   InChI=1/C29H37N5O2/c35-28(11-17-33-13-3-1-4-14-33)30-24-9-7-22-19-23-8-10-25(21-27(23)32-26(22)20-24)31-29(36)12-18-34-15-5-2-6-16-34/h7-10,19-21H,1-6,11-18H2,(H,30,35)(H,31,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.648 g/mol  logS: -5.2922  SlogP: 5.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138363  Sterimol/B1: 2.56086  Sterimol/B2: 3.48443  Sterimol/B3: 4.03804
  Sterimol/B4: 6.61794  Sterimol/L: 29.3189 
 
 Surface and Volume Properties
  Accessible surface: 863.844  Positive charged surface: 646.277  Negative charged surface: 206.648  Volume: 492
  Hydrophobic surface: 750.359  Hydrophilic surface: 113.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03082769
PUBCHEM-ZINC03875056