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ASINEX-ZINC05002461

MMsINC code: MMs00431821

Type: Ionized
Formula: C₂₄H₂₆NO+

SMILES:

OC1CC([NH+](C)C(C1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25NO/c1-25-21(18-11-5-2-6-12-18)17-22(26)23(19-13-7-3-8-14-19)24(25)20-15-9-4-10-16-20/h2-16,21-24,26H,17H2,1H3/p+1/t21-,22-,23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7599 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 344.478 g/mol	logS: -4.85184	SlogP: 3.7231	Reactive groups: 0

Topological Properties
Globularity: 0.236333	Sterimol/B1: 3.15207	Sterimol/B2: 3.8316	Sterimol/B3: 5.1684
Sterimol/B4: 7.71785	Sterimol/L: 14.3411

Surface and Volume Properties
Accessible surface: 593.561	Positive charged surface: 380.309	Negative charged surface: 213.253	Volume: 371
Hydrophobic surface: 538.493	Hydrophilic surface: 55.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs00431820
ASINEX-ZINC05002461