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COMGENEX-ZINC00700282

 MMsINC code: MMs01125271
Type: Neutral
Formula: C23H29N5O2
SMILES:   O=C(N1CCN(CC1)c1ccccc1C)C1CCCN(C1)C(=O)c1ncc(nc1)C
InChI:   InChI=1/C23H29N5O2/c1-17-6-3-4-8-21(17)26-10-12-27(13-11-26)22(29)19-7-5-9-28(16-19)23(30)20-15-24-18(2)14-25-20/h3-4,6,8,14-15,19H,5,7,9-13,16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -1.78155  SlogP: 2.29444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702  Sterimol/B1: 1.969  Sterimol/B2: 3.41204  Sterimol/B3: 6.69652
  Sterimol/B4: 6.82205  Sterimol/L: 19.8383 
 
 Surface and Volume Properties
  Accessible surface: 693.435  Positive charged surface: 512.342  Negative charged surface: 181.093  Volume: 403.5
  Hydrophobic surface: 606.185  Hydrophilic surface: 87.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.