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IFLAB-ZINC04314992

 MMsINC code: MMs02039114
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N(CC(C1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H28N4O2/c1-16-7-8-20(13-17(16)2)29-15-19(14-23(29)30)25(31)28-11-9-18(10-12-28)24-26-21-5-3-4-6-22(21)27-24/h3-8,13,18-19H,9-12,14-15H2,1-2H3,(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.79047  SlogP: 3.93884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466875  Sterimol/B1: 3.34384  Sterimol/B2: 3.42553  Sterimol/B3: 4.60265
  Sterimol/B4: 6.08054  Sterimol/L: 22.8989 
 
 Surface and Volume Properties
  Accessible surface: 714.164  Positive charged surface: 457.737  Negative charged surface: 256.427  Volume: 407.5
  Hydrophobic surface: 613.127  Hydrophilic surface: 101.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.