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COMGENEX-ZINC00700325

 MMsINC code: MMs01125279
Type: Neutral
Formula: C22H27N5O2
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)C1CCCN(C1)C(=O)c1nccnc1
InChI:   InChI=1/C22H27N5O2/c28-21(26-13-11-25(12-14-26)16-18-5-2-1-3-6-18)19-7-4-10-27(17-19)22(29)20-15-23-8-9-24-20/h1-3,5-6,8-9,15,19H,4,7,10-14,16-17H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=146.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -1.25173  SlogP: 1.9396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386398  Sterimol/B1: 2.57757  Sterimol/B2: 4.32937  Sterimol/B3: 4.56736
  Sterimol/B4: 5.34922  Sterimol/L: 20.8121 
 
 Surface and Volume Properties
  Accessible surface: 669.167  Positive charged surface: 515.266  Negative charged surface: 153.902  Volume: 383.25
  Hydrophobic surface: 580.375  Hydrophilic surface: 88.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01125280
COMGENEX-ZINC00700325