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PUBCHEM-ZINC00598773

 MMsINC code: MMs02711411
Type: Ionized
Formula: C30H32N3O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)c1c2c(nccc2)c
cc1
InChI:   InChI=1/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.604 g/mol  logS: -5.38201  SlogP: 2.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380634  Sterimol/B1: 2.55557  Sterimol/B2: 3.53205  Sterimol/B3: 3.97682
  Sterimol/B4: 9.11755  Sterimol/L: 23.1751 
 
 Surface and Volume Properties
  Accessible surface: 811.431  Positive charged surface: 541.381  Negative charged surface: 263.78  Volume: 487.375
  Hydrophobic surface: 724.278  Hydrophilic surface: 87.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02711410
PUBCHEM-ZINC00598773