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CHEMDIV-ZINC04922135

 MMsINC code: MMs00967980
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(=O)NCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H29N3O3/c1-3-4-13-26-24(29)22-18-10-5-6-11-19(18)25(30)28(14-15-31-2)23(22)20-16-27-21-12-8-7-9-17(20)21/h5-12,16,22-23,27H,3-4,13-15H2,1-2H3,(H,26,29)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.90066  SlogP: 4.1068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215985  Sterimol/B1: 3.9379  Sterimol/B2: 5.41754  Sterimol/B3: 6.21897
  Sterimol/B4: 6.54701  Sterimol/L: 17.0677 
 
 Surface and Volume Properties
  Accessible surface: 693.242  Positive charged surface: 493.285  Negative charged surface: 198.87  Volume: 417.5
  Hydrophobic surface: 591.628  Hydrophilic surface: 101.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.