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MMsINC code: MMs01812558

Type: Ionized
Formula: C₂₄H₃₄NO+

SMILES:

O1CCC(CC1C(C)C)(CC[NH2+]Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H33NO/c1-19(2)23-17-24(14-16-26-23,22-11-9-20(3)10-12-22)13-15-25-18-21-7-5-4-6-8-21/h4-12,19,23,25H,13-18H2,1-3H3/p+1/t23-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1621 kcal/mol

Physical Properties
Molecular Weight: 352.542 g/mol	logS: -4.78094	SlogP: 4.48792	Reactive groups: 0

Topological Properties
Globularity: 0.106523	Sterimol/B1: 1.97655	Sterimol/B2: 3.40986	Sterimol/B3: 5.00758
Sterimol/B4: 10.8143	Sterimol/L: 18.1961

Surface and Volume Properties
Accessible surface: 689.43	Positive charged surface: 492.702	Negative charged surface: 196.728	Volume: 397.625
Hydrophobic surface: 621.048	Hydrophilic surface: 68.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01812557
IBS-ZINC02238574