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CHEMBRIDGE-ZINC04915438

MMsINC code: MMs00811321

Type: Ionized
Formula: C₂₄H₃₄NO₂+

SMILES:

O1C(C[NH+](CC1C)CCCOc1ccc(cc1)C(C)(C)c1ccccc1)C

InChI:

InChI=1/C24H33NO2/c1-19-17-25(18-20(2)27-19)15-8-16-26-23-13-11-22(12-14-23)24(3,4)21-9-6-5-7-10-21/h5-7,9-14,19-20H,8,15-18H2,1-4H3/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.393 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.541 g/mol	logS: -5.60325	SlogP: 3.4735	Reactive groups: 0

Topological Properties
Globularity: 0.0526186	Sterimol/B1: 3.52466	Sterimol/B2: 3.55925	Sterimol/B3: 5.47324
Sterimol/B4: 5.47606	Sterimol/L: 21.1251

Surface and Volume Properties
Accessible surface: 710.259	Positive charged surface: 513.354	Negative charged surface: 196.906	Volume: 406.625
Hydrophobic surface: 615.344	Hydrophilic surface: 94.915

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:

MMs00811320
CHEMBRIDGE-ZINC04915438