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CHEMDIV-ZINC06877389

 MMsINC code: MMs01052735
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(C(=O)c1ccccc1NC(=O)N1CC(CCC1)CN1CCc2c(C1)cccc2)CC
InChI:   InChI=1/C25H31N3O3/c1-2-31-24(29)22-11-5-6-12-23(22)26-25(30)28-14-7-8-19(17-28)16-27-15-13-20-9-3-4-10-21(20)18-27/h3-6,9-12,19H,2,7-8,13-18H2,1H3,(H,26,30)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=82.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.50951  SlogP: 4.43187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589229  Sterimol/B1: 2.50165  Sterimol/B2: 3.21694  Sterimol/B3: 4.85684
  Sterimol/B4: 8.05953  Sterimol/L: 20.984 
 
 Surface and Volume Properties
  Accessible surface: 741.831  Positive charged surface: 527.074  Negative charged surface: 214.757  Volume: 421.25
  Hydrophobic surface: 661.517  Hydrophilic surface: 80.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01052736
CHEMDIV-ZINC06877389