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MMsINC code: MMs00297462

Type: Ionized
Formula: C₂₄H₃₄NO₂+

SMILES:

O1CCC(CC1(C)C)C(CC[NH2+]Cc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C24H33NO2/c1-24(2)17-21(14-16-27-24)23(20-9-11-22(26-3)12-10-20)13-15-25-18-19-7-5-4-6-8-19/h4-12,21,23,25H,13-18H2,1-3H3/p+1/t21-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0916 kcal/mol

Physical Properties
Molecular Weight: 368.541 g/mol	logS: -4.48284	SlogP: 4.4041	Reactive groups: 0

Topological Properties
Globularity: 0.105542	Sterimol/B1: 2.15832	Sterimol/B2: 3.97044	Sterimol/B3: 4.00754
Sterimol/B4: 13.4217	Sterimol/L: 17.0008

Surface and Volume Properties
Accessible surface: 709.919	Positive charged surface: 529.637	Negative charged surface: 180.282	Volume: 404
Hydrophobic surface: 633.158	Hydrophilic surface: 76.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00297461
ASINEX-ZINC04029208