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CHEMDIV-ZINC06737870

 MMsINC code: MMs01006137
Type: Neutral
Formula: C25H27N3O3
SMILES:   O1CCN(CC1)c1c2c3c(noc3-c3c(cccc3)C2=O)c(N2CC(CC(C2)C)C)c1
InChI:   InChI=1/C25H27N3O3/c1-15-11-16(2)14-28(13-15)20-12-19(27-7-9-30-10-8-27)21-22-23(20)26-31-25(22)18-6-4-3-5-17(18)24(21)29/h3-6,12,15-16H,7-11,13-14H2,1-2H3/t15-,16+

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Potential Energy
Epot(MMFF94)=261.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.00439  SlogP: 4.3581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137429  Sterimol/B1: 2.35216  Sterimol/B2: 4.8802  Sterimol/B3: 7.3848
  Sterimol/B4: 7.61795  Sterimol/L: 16.6095 
 
 Surface and Volume Properties
  Accessible surface: 676.688  Positive charged surface: 483.255  Negative charged surface: 188.144  Volume: 400.125
  Hydrophobic surface: 549.712  Hydrophilic surface: 126.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.