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CHEMDIV-ZINC02468739

 MMsINC code: MMs00878947
Type: Neutral
Formula: C27H32N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN1CCCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H32N4O2/c1-29-18-22(19-10-5-6-13-23(19)29)25-24(20-11-3-4-12-21(20)27(33)30(25)2)26(32)28-14-9-17-31-15-7-8-16-31/h3-6,10-13,18,24-25H,7-9,14-17H2,1-2H3,(H,28,32)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.579 g/mol  logS: -4.25987  SlogP: 4.1456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104065  Sterimol/B1: 3.82141  Sterimol/B2: 4.88954  Sterimol/B3: 6.42236
  Sterimol/B4: 7.49795  Sterimol/L: 19.7206 
 
 Surface and Volume Properties
  Accessible surface: 761.912  Positive charged surface: 561.12  Negative charged surface: 196.864  Volume: 447.25
  Hydrophobic surface: 703.439  Hydrophilic surface: 58.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00878948
CHEMDIV-ZINC02468739