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NCID-ZINC04896525

 MMsINC code: MMs02413598
Type: Ionized
Formula: C34H34N2O2
SMILES:   [O-]C1Cc2c(cccc2)C1([NH+]1CC[NH+](CC1)C1(c2c(CC1[O-])cccc2)c
1ccccc1)c1ccccc1
InChI:   InChI=1/C34H32N2O2/c37-31-23-25-11-7-9-17-29(25)33(31,27-13-3-1-4-14-27)35-19-21-36(22-20-35)34(28-15-5-2-6-16-28)30-18-10-8-12-26(30)24-32(34)38/h1-18,31-32H,19-24H2/q-2/p+2/t31-,32-,33+,34+/m0/s1

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Potential Energy
Epot(MMFF94)=193.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.658 g/mol  logS: -6.66368  SlogP: 2.99074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192956  Sterimol/B1: 2.56354  Sterimol/B2: 3.05278  Sterimol/B3: 7.77619
  Sterimol/B4: 8.73369  Sterimol/L: 15.2701 
 
 Surface and Volume Properties
  Accessible surface: 772.658  Positive charged surface: 456.857  Negative charged surface: 315.801  Volume: 516.75
  Hydrophobic surface: 716.668  Hydrophilic surface: 55.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02413597
NCID-ZINC04896525