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CHEMDIV-ZINC02493898

 MMsINC code: MMs00881490
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C1N(CCC1)CCCNC(=O)C1C2N(CCc3c2cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C25H27N3O3/c29-21-11-5-14-27(21)15-6-13-26-24(30)22-19-9-3-4-10-20(19)25(31)28-16-12-17-7-1-2-8-18(17)23(22)28/h1-4,7-10,22-23H,5-6,11-16H2,(H,26,30)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.10867  SlogP: 2.74757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660055  Sterimol/B1: 2.10777  Sterimol/B2: 2.44085  Sterimol/B3: 5.12159
  Sterimol/B4: 11.0558  Sterimol/L: 17.3856 
 
 Surface and Volume Properties
  Accessible surface: 690.726  Positive charged surface: 451.939  Negative charged surface: 238.786  Volume: 407.375
  Hydrophobic surface: 589.771  Hydrophilic surface: 100.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.