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PUBCHEM-ZINC02402474

 MMsINC code: MMs02887256
Type: Ionized
Formula: C25H36N3O3+
SMILES:   O(C(=O)c1n(c2c(cc(cc2)C)c1NC(=O)C[NH+]1CC2(CC(CC1C2)(C)C)C)C
)CC
InChI:   InChI=1/C25H35N3O3/c1-7-31-23(30)22-21(18-10-16(2)8-9-19(18)27(22)6)26-20(29)13-28-15-25(5)12-17(28)11-24(3,4)14-25/h8-10,17H,7,11-15H2,1-6H3,(H,26,29)/p+1/t17-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -5.39346  SlogP: 3.44462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515461  Sterimol/B1: 2.57748  Sterimol/B2: 3.46261  Sterimol/B3: 4.42242
  Sterimol/B4: 12.3831  Sterimol/L: 16.3945 
 
 Surface and Volume Properties
  Accessible surface: 743.07  Positive charged surface: 541.417  Negative charged surface: 195.704  Volume: 441.25
  Hydrophobic surface: 607.722  Hydrophilic surface: 135.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs02887255
PUBCHEM-ZINC02402474