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CHEMDIV-ZINC05126040

 MMsINC code: MMs00990322
Type: Neutral
Formula: C23H25N5O3
SMILES:   O1CCCC1CNc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H25N5O3/c1-26-20-19(21(29)27(2)23(26)30)28(22(25-20)24-13-17-10-6-12-31-17)14-16-9-5-8-15-7-3-4-11-18(15)16/h3-5,7-9,11,17H,6,10,12-14H2,1-2H3,(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -5.42733  SlogP: 3.5837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085081  Sterimol/B1: 2.04673  Sterimol/B2: 2.55883  Sterimol/B3: 4.84006
  Sterimol/B4: 9.85317  Sterimol/L: 15.9674 
 
 Surface and Volume Properties
  Accessible surface: 655.325  Positive charged surface: 478.028  Negative charged surface: 168.076  Volume: 396.875
  Hydrophobic surface: 551.002  Hydrophilic surface: 104.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.