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IBS-ZINC04817121

MMsINC code: MMs01898337

Type: Neutral
Formula: C23H25N5O
SMILES:   O(C)c1cc(N2CCN(CC2C)c2ncnc3c2[nH]c2c3cc(cc2)C)ccc1
InChI:   InChI=1/C23H25N5O/c1-15-7-8-20-19(11-15)21-22(26-20)23(25-14-24-21)27-9-10-28(16(2)13-27)17-5-4-6-18(12-17)29-3/h4-8,11-12,14,16,26H,9-10,13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=187.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -5.35389  SlogP: 4.14322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340659  Sterimol/B1: 3.22391  Sterimol/B2: 3.55423  Sterimol/B3: 4.26656
  Sterimol/B4: 6.91291  Sterimol/L: 20.8003 
 
 Surface and Volume Properties
  Accessible surface: 667.919  Positive charged surface: 474.65  Negative charged surface: 187.429  Volume: 382
  Hydrophobic surface: 544.495  Hydrophilic surface: 123.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.