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MMsINC code: MMs00293585

Type: Ionized
Formula: C₂₅H₂₆NO₂+

SMILES:

OC1(CC[NH+](CC1C(=O)c1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25NO2/c27-24(21-12-6-2-7-13-21)23-19-26(18-20-10-4-1-5-11-20)17-16-25(23,28)22-14-8-3-9-15-22/h1-15,23,28H,16-19H2/p+1/t23-,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9639 kcal/mol

Physical Properties
Molecular Weight: 372.488 g/mol	logS: -5.00364	SlogP: 3.44	Reactive groups: 0

Topological Properties
Globularity: 0.133762	Sterimol/B1: 3.00875	Sterimol/B2: 4.87931	Sterimol/B3: 5.06068
Sterimol/B4: 5.37698	Sterimol/L: 16.5447

Surface and Volume Properties
Accessible surface: 634.245	Positive charged surface: 400.342	Negative charged surface: 233.902	Volume: 388.5
Hydrophobic surface: 574.341	Hydrophilic surface: 59.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00293584
ASINEX-ZINC03901856