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NCID-ZINC05614980

 MMsINC code: MMs02480557
Type: Neutral
Formula: C29H38N6O2
SMILES:   Oc1ccc(Nc2nc(nc(c2)C)Nc2cc(CN3CCCCC3)c(O)cc2)cc1CN1CCCCC1
InChI:   InChI=1/C29H38N6O2/c1-21-16-28(31-24-8-10-26(36)22(17-24)19-34-12-4-2-5-13-34)33-29(30-21)32-25-9-11-27(37)23(18-25)20-35-14-6-3-7-15-35/h8-11,16-18,36-37H,2-7,12-15,19-20H2,1H3,(H2,30,31,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.663 g/mol  logS: -5.28207  SlogP: 6.18802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126534  Sterimol/B1: 2.48376  Sterimol/B2: 2.53047  Sterimol/B3: 8.18943
  Sterimol/B4: 10.4711  Sterimol/L: 17.9702 
 
 Surface and Volume Properties
  Accessible surface: 832.769  Positive charged surface: 630.302  Negative charged surface: 202.466  Volume: 502.125
  Hydrophobic surface: 697.694  Hydrophilic surface: 135.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02480558
NCID-ZINC05614980