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PUBCHEM-ZINC01106027

 MMsINC code: MMs02771311
Type: Ionized
Formula: C30H41N4O2+
SMILES:   OC(CN1CC[NH+](CC1)CC(O)Cn1c2c(cccc2)c(C)c1C)Cn1c2c(cccc2)c(C
)c1C
InChI:   InChI=1/C30H40N4O2/c1-21-23(3)33(29-11-7-5-9-27(21)29)19-25(35)17-31-13-15-32(16-14-31)18-26(36)20-34-24(4)22(2)28-10-6-8-12-30(28)34/h5-12,25-26,35-36H,13-20H2,1-4H3/p+1/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.684 g/mol  logS: -4.00991  SlogP: 2.98498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860354  Sterimol/B1: 3.11348  Sterimol/B2: 3.23797  Sterimol/B3: 7.57622
  Sterimol/B4: 7.59081  Sterimol/L: 21.4158 
 
 Surface and Volume Properties
  Accessible surface: 846.413  Positive charged surface: 581.978  Negative charged surface: 253.883  Volume: 513.5
  Hydrophobic surface: 775.937  Hydrophilic surface: 70.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02771310
PUBCHEM-ZINC01106027