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NCID-ZINC06010188

 MMsINC code: MMs02516924
Type: Neutral
Formula: C27H37N3O
SMILES:   O=C(N(CC)CC)c1ccc(cc1)C(N1CC(N(CC1C)CC=C)C)c1ccccc1
InChI:   InChI=1/C27H37N3O/c1-6-18-29-19-22(5)30(20-21(29)4)26(23-12-10-9-11-13-23)24-14-16-25(17-15-24)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.613 g/mol  logS: -4.91617  SlogP: 4.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110254  Sterimol/B1: 3.4563  Sterimol/B2: 5.11169  Sterimol/B3: 5.3369
  Sterimol/B4: 9.15557  Sterimol/L: 17.9169 
 
 Surface and Volume Properties
  Accessible surface: 717.953  Positive charged surface: 475.001  Negative charged surface: 242.952  Volume: 448.125
  Hydrophobic surface: 559.845  Hydrophilic surface: 158.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02516925
NCID-ZINC06010188