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PUBCHEM-ZINC05626467

 MMsINC code: MMs03328814
Type: Neutral
Formula: C24H29N5O2
SMILES:   O1CCN(CC1)c1ccc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C24H29N5O2/c30-23(25-19-5-7-20(8-6-19)29-13-15-31-16-14-29)17-28-11-9-18(10-12-28)24-26-21-3-1-2-4-22(21)27-24/h1-8,18H,9-17H2,(H,25,30)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -4.21158  SlogP: 3.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192579  Sterimol/B1: 2.46651  Sterimol/B2: 3.23829  Sterimol/B3: 3.53317
  Sterimol/B4: 8.16702  Sterimol/L: 23.1684 
 
 Surface and Volume Properties
  Accessible surface: 732.691  Positive charged surface: 538.022  Negative charged surface: 194.67  Volume: 407.625
  Hydrophobic surface: 631.978  Hydrophilic surface: 100.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03328815
PUBCHEM-ZINC05626467