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IFLAB-ZINC04062846

 MMsINC code: MMs02011445
Type: Neutral
Formula: C23H31N5O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(=O)NCC(N1CCN(CC1)CC)c1cccnc1
InChI:   InChI=1/C23H31N5O3/c1-3-27-11-13-28(14-12-27)21(19-5-4-10-24-16-19)17-26-23(30)22(29)25-15-18-6-8-20(31-2)9-7-18/h4-10,16,21H,3,11-15,17H2,1-2H3,(H,25,29)(H,26,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -2.53555  SlogP: 1.5633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394129  Sterimol/B1: 2.07063  Sterimol/B2: 3.74439  Sterimol/B3: 4.07859
  Sterimol/B4: 10.6365  Sterimol/L: 22.2046 
 
 Surface and Volume Properties
  Accessible surface: 756.576  Positive charged surface: 570.283  Negative charged surface: 186.293  Volume: 422.125
  Hydrophobic surface: 609.937  Hydrophilic surface: 146.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02011446
IFLAB-ZINC04062846