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MMsINC code: MMs03019262

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

Oc1cc(ccc1)C1(CC[NH+](C1)CCc1ccc(O)cc1)CC(C)(C)C

InChI:

InChI=1/C23H31NO2/c1-22(2,3)16-23(19-5-4-6-21(26)15-19)12-14-24(17-23)13-11-18-7-9-20(25)10-8-18/h4-10,15,25-26H,11-14,16-17H2,1-3H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6131 kcal/mol

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -4.8867	SlogP: 3.30307	Reactive groups: 0

Topological Properties
Globularity: 0.0920207	Sterimol/B1: 2.47059	Sterimol/B2: 3.09032	Sterimol/B3: 5.11837
Sterimol/B4: 9.90408	Sterimol/L: 17.1887

Surface and Volume Properties
Accessible surface: 642.402	Positive charged surface: 423.109	Negative charged surface: 219.293	Volume: 382.625
Hydrophobic surface: 490.218	Hydrophilic surface: 152.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03019261
PUBCHEM-ZINC03602420