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NCID-ZINC04991296

 MMsINC code: MMs02425138
Type: Neutral
Formula: C24H38N2O
SMILES:   Oc1cc2CCC3C4CCC(C(NCCN(C)C)C)C4(CCC3c2cc1)C
InChI:   InChI=1/C24H38N2O/c1-16(25-13-14-26(3)4)22-9-10-23-21-7-5-17-15-18(27)6-8-19(17)20(21)11-12-24(22,23)2/h6,8,15-16,20-23,25,27H,5,7,9-14H2,1-4H3/t16-,20-,21-,22+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.581 g/mol  logS: -5.7431  SlogP: 4.40417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547283  Sterimol/B1: 1.969  Sterimol/B2: 3.2681  Sterimol/B3: 4.47578
  Sterimol/B4: 6.77093  Sterimol/L: 20.7664 
 
 Surface and Volume Properties
  Accessible surface: 648.787  Positive charged surface: 510.922  Negative charged surface: 137.865  Volume: 398.875
  Hydrophobic surface: 555.118  Hydrophilic surface: 93.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02425139
NCID-ZINC04991296