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IBS-ZINC02254884

 MMsINC code: MMs01816135
Type: Neutral
Formula: C25H38N4O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CNCN1CCCCCC1
InChI:   InChI=1/C25H38N4O/c1-19-9-10-23-22(15-19)21-7-6-8-24-25(21)29(23)14-13-28(24)17-20(30)16-26-18-27-11-4-2-3-5-12-27/h9-10,15,20,24,26,30H,2-8,11-14,16-18H2,1H3/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.606 g/mol  logS: -2.92704  SlogP: 3.78859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331523  Sterimol/B1: 3.59487  Sterimol/B2: 3.6391  Sterimol/B3: 3.76533
  Sterimol/B4: 6.86324  Sterimol/L: 21.1933 
 
 Surface and Volume Properties
  Accessible surface: 718.184  Positive charged surface: 561.576  Negative charged surface: 151.216  Volume: 430.625
  Hydrophobic surface: 669.612  Hydrophilic surface: 48.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01816136
IBS-ZINC02254884