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IFLAB-ZINC04062826

 MMsINC code: MMs02011437
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C(NCc1ccc(cc1)C)C(=O)NCC(N1CCN(CC1)CC)c1cccnc1
InChI:   InChI=1/C23H31N5O2/c1-3-27-11-13-28(14-12-27)21(20-5-4-10-24-16-20)17-26-23(30)22(29)25-15-19-8-6-18(2)7-9-19/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)=116.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -2.95909  SlogP: 1.86312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344896  Sterimol/B1: 2.05866  Sterimol/B2: 3.37104  Sterimol/B3: 3.82116
  Sterimol/B4: 10.7086  Sterimol/L: 21.6829 
 
 Surface and Volume Properties
  Accessible surface: 749.387  Positive charged surface: 539.729  Negative charged surface: 209.658  Volume: 413.75
  Hydrophobic surface: 612.172  Hydrophilic surface: 137.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02011438
IFLAB-ZINC04062826