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CHEMDIV-ZINC06858147

 MMsINC code: MMs01047678
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(NCCN1CCCCC1C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C27H35N3O/c1-21-10-12-23(13-11-21)19-30-20-24(25-8-3-4-9-26(25)30)14-15-27(31)28-16-18-29-17-6-5-7-22(29)2/h3-4,8-13,20,22H,5-7,14-19H2,1-2H3,(H,28,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -4.87938  SlogP: 5.18759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433431  Sterimol/B1: 2.6616  Sterimol/B2: 2.97143  Sterimol/B3: 5.8982
  Sterimol/B4: 8.33664  Sterimol/L: 23.3066 
 
 Surface and Volume Properties
  Accessible surface: 783.656  Positive charged surface: 544.048  Negative charged surface: 234.864  Volume: 445.875
  Hydrophobic surface: 695.019  Hydrophilic surface: 88.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01047679
CHEMDIV-ZINC06858147