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ENAMINE-ZINC06881712

 MMsINC code: MMs01710126
Type: Neutral
Formula: C24H29N4O3+
SMILES:   O(C)c1cc(OC)ccc1-c1nn(cc1C(=O)N1CC[NH+](CC1)CC)-c1ccccc1
InChI:   InChI=1/C24H28N4O3/c1-4-26-12-14-27(15-13-26)24(29)21-17-28(18-8-6-5-7-9-18)25-23(21)20-11-10-19(30-2)16-22(20)31-3/h5-11,16-17H,4,12-15H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.42442  SlogP: 1.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108141  Sterimol/B1: 2.92766  Sterimol/B2: 5.23318  Sterimol/B3: 5.82543
  Sterimol/B4: 10.3855  Sterimol/L: 16.7089 
 
 Surface and Volume Properties
  Accessible surface: 744.93  Positive charged surface: 537.697  Negative charged surface: 207.233  Volume: 425.25
  Hydrophobic surface: 640.084  Hydrophilic surface: 104.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01710127
ENAMINE-ZINC06881712