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CHEMDIV-ZINC06771867

 MMsINC code: MMs01019445
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCCN1CCN(CC1)CCC)cccc2
InChI:   InChI=1/C23H31N5O2/c1-3-10-27-12-14-28(15-13-27)11-6-9-24-23(30)20-16-18-21(26(20)2)17-7-4-5-8-19(17)25-22(18)29/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H,24,30)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -3.4162  SlogP: 2.7645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150797  Sterimol/B1: 2.63665  Sterimol/B2: 3.14698  Sterimol/B3: 4.10114
  Sterimol/B4: 6.43066  Sterimol/L: 23.9694 
 
 Surface and Volume Properties
  Accessible surface: 734.058  Positive charged surface: 541.077  Negative charged surface: 192.981  Volume: 407.875
  Hydrophobic surface: 584.031  Hydrophilic surface: 150.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01019446
CHEMDIV-ZINC06771867