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NCID-ZINC05596823

 MMsINC code: MMs02478712
Type: Neutral
Formula: C35H45N5O2
SMILES:   O=C1NCN(C12CCN(CC2)CCCN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1)c1ccc
cc1
InChI:   InChI=1/C35H45N5O2/c41-34-35(40(29-36-34)32-15-8-3-9-16-32)17-21-37(22-18-35)19-10-20-38-23-25-39(26-24-38)27-28-42-33(30-11-4-1-5-12-30)31-13-6-2-7-14-31/h1-9,11-16,33H,10,17-29H2,(H,36,41)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.778 g/mol  logS: -5.6143  SlogP: 4.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518579  Sterimol/B1: 2.53952  Sterimol/B2: 3.30739  Sterimol/B3: 6.59269
  Sterimol/B4: 8.95601  Sterimol/L: 25.262 
 
 Surface and Volume Properties
  Accessible surface: 954.225  Positive charged surface: 697.777  Negative charged surface: 256.448  Volume: 582.25
  Hydrophobic surface: 881.994  Hydrophilic surface: 72.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02478713
NCID-ZINC05596823