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PUBCHEM-ZINC02942734

 MMsINC code: MMs02963947
Type: Neutral
Formula: C23H26N4O3
SMILES:   O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C23H26N4O3/c1-3-26-14-8-9-16(26)15-24-22(28)21-17-10-4-5-11-18(17)23(29)27(25-21)19-12-6-7-13-20(19)30-2/h4-7,10-13,16H,3,8-9,14-15H2,1-2H3,(H,24,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=150.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.90975  SlogP: 2.6602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195818  Sterimol/B1: 2.1531  Sterimol/B2: 3.92655  Sterimol/B3: 7.65265
  Sterimol/B4: 9.39743  Sterimol/L: 14.8717 
 
 Surface and Volume Properties
  Accessible surface: 683.226  Positive charged surface: 482.007  Negative charged surface: 201.219  Volume: 395
  Hydrophobic surface: 602.196  Hydrophilic surface: 81.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02963948
PUBCHEM-ZINC02942734