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MAYBRIDGE-ZINC04307629

 MMsINC code: MMs02165117
Type: Neutral
Formula: C19H25N5O3
SMILES:   O=C(N(C)C)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1-n1c(ccc1C)C
InChI:   InChI=1/C19H25N5O3/c1-14-5-6-15(2)23(14)18-13-16(24(26)27)7-8-17(18)21-9-11-22(12-10-21)19(25)20(3)4/h5-8,13H,9-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -2.84104  SlogP: 2.80594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194477  Sterimol/B1: 1.98086  Sterimol/B2: 3.99507  Sterimol/B3: 7.10302
  Sterimol/B4: 7.46277  Sterimol/L: 16.3064 
 
 Surface and Volume Properties
  Accessible surface: 609.993  Positive charged surface: 404.297  Negative charged surface: 205.696  Volume: 358.375
  Hydrophobic surface: 482.76  Hydrophilic surface: 127.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.