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ENAMINE-ZINC02316259

 MMsINC code: MMs01249824
Type: Neutral
Formula: C24H31N7O3+2
SMILES:   O1CC[NH+](CC1)CCN1C=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CC[NH+]1CCOC
C1
InChI:   InChI=1/C24H29N7O3/c32-24-20-21-23(27-19-4-2-1-3-18(19)26-21)31(8-6-29-11-15-34-16-12-29)22(20)25-17-30(24)7-5-28-9-13-33-14-10-28/h1-4,17H,5-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.558 g/mol  logS: -3.78449  SlogP: -1.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405758  Sterimol/B1: 2.54581  Sterimol/B2: 3.48847  Sterimol/B3: 3.49271
  Sterimol/B4: 12.4326  Sterimol/L: 19.63 
 
 Surface and Volume Properties
  Accessible surface: 768.744  Positive charged surface: 616.714  Negative charged surface: 152.03  Volume: 444.375
  Hydrophobic surface: 595.893  Hydrophilic surface: 172.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules


MMs01249825
ENAMINE-ZINC02316259