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IBS-ZINC04029437

 MMsINC code: MMs01875945
Type: Neutral
Formula: C24H29N3O
SMILES:   O(C)c1ccc(cc1CN1CCCCC1)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C24H29N3O/c1-28-22-10-9-17(15-18(22)16-27-13-5-2-6-14-27)23-24-20(11-12-25-23)19-7-3-4-8-21(19)26-24/h3-4,7-10,15,23,25-26H,2,5-6,11-14,16H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -4.19595  SlogP: 4.75937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133487  Sterimol/B1: 2.15759  Sterimol/B2: 2.21645  Sterimol/B3: 6.92047
  Sterimol/B4: 7.84963  Sterimol/L: 18.0998 
 
 Surface and Volume Properties
  Accessible surface: 670.968  Positive charged surface: 525.98  Negative charged surface: 140.13  Volume: 387.125
  Hydrophobic surface: 626.817  Hydrophilic surface: 44.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01875946
IBS-ZINC04029437