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NIH-ZINC04035413

 MMsINC code: MMs02527777
Type: Neutral
Formula: C27H33N5O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)c1c2c(cccc2)c(nc1)N1CCN(CC1)CC
InChI:   InChI=1/C27H33N5O2/c1-3-29-12-14-31(15-13-29)26-22-9-5-4-8-21(22)23(20-28-26)27(33)32-18-16-30(17-19-32)24-10-6-7-11-25(24)34-2/h4-11,20H,3,12-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.594 g/mol  logS: -4.57834  SlogP: 3.3477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835364  Sterimol/B1: 2.035  Sterimol/B2: 4.70624  Sterimol/B3: 4.79999
  Sterimol/B4: 10.1604  Sterimol/L: 19.6522 
 
 Surface and Volume Properties
  Accessible surface: 782.512  Positive charged surface: 596.197  Negative charged surface: 177.074  Volume: 459.125
  Hydrophobic surface: 701.629  Hydrophilic surface: 80.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02527778
NIH-ZINC04035413