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CHEMDIV-ZINC04035535

 MMsINC code: MMs00923774
Type: Ionized
Formula: C25H25FN5O2+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)CCNC(=O)C=1C=2N(C=CC=1)C(=O)c1c(N=2)c
ccc1
InChI:   InChI=1/C25H24FN5O2/c26-20-8-2-4-10-22(20)30-16-14-29(15-17-30)13-11-27-24(32)19-7-5-12-31-23(19)28-21-9-3-1-6-18(21)25(31)33/h1-10,12H,11,13-17H2,(H,27,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.506 g/mol  logS: -5.23392  SlogP: 1.2865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026743  Sterimol/B1: 2.61623  Sterimol/B2: 2.71961  Sterimol/B3: 4.06328
  Sterimol/B4: 9.66232  Sterimol/L: 20.6471 
 
 Surface and Volume Properties
  Accessible surface: 717.024  Positive charged surface: 460.78  Negative charged surface: 256.244  Volume: 421.25
  Hydrophobic surface: 600.818  Hydrophilic surface: 116.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00923773
CHEMDIV-ZINC04035535