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IBS-ZINC04954989

 MMsINC code: MMs01909121
Type: Ionized
Formula: C25H31N2O3+
SMILES:   O=C1/C(=C(\O)/c2ccc(cc2)C)/C(N(CC[NH+](CC)CC)C1=O)c1ccc(cc1)
C
InChI:   InChI=1/C25H30N2O3/c1-5-26(6-2)15-16-27-22(19-11-7-17(3)8-12-19)21(24(29)25(27)30)23(28)20-13-9-18(4)10-14-20/h7-14,22,28H,5-6,15-16H2,1-4H3/p+1/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -5.33836  SlogP: 2.74534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692265  Sterimol/B1: 3.70823  Sterimol/B2: 3.95944  Sterimol/B3: 6.27399
  Sterimol/B4: 6.73946  Sterimol/L: 18.5323 
 
 Surface and Volume Properties
  Accessible surface: 709.48  Positive charged surface: 480.139  Negative charged surface: 229.342  Volume: 427.25
  Hydrophobic surface: 556.619  Hydrophilic surface: 152.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs01909116
IBS-ZINC04954989