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ANALYTICONDISCOVERY-ZINC03841853

 MMsINC code: MMs00028616
Type: Neutral
Formula: C25H25N5O
SMILES:   O=C1N2C(C3CC(CN(C3)Cc3c4c(n(c3)C)cccc4)C2)=CC=C1c1cncnc1
InChI:   InChI=1/C25H25N5O/c1-28-13-20(21-4-2-3-5-24(21)28)15-29-11-17-8-18(14-29)23-7-6-22(25(31)30(23)12-17)19-9-26-16-27-10-19/h2-7,9-10,13,16-18H,8,11-12,14-15H2,1H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -3.74546  SlogP: 3.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252092  Sterimol/B1: 2.47954  Sterimol/B2: 2.91555  Sterimol/B3: 5.60979
  Sterimol/B4: 9.99762  Sterimol/L: 14.2772 
 
 Surface and Volume Properties
  Accessible surface: 615.448  Positive charged surface: 470.426  Negative charged surface: 142.505  Volume: 398.75
  Hydrophobic surface: 510.79  Hydrophilic surface: 104.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00028617
ANALYTICONDISCOVERY-ZINC03841853