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MMsINC code: MMs02354003

Type: Ionized
Formula: C₂₅H₃₄NO₂+

SMILES:

O(C(Cc1ccccc1)(C(C[NH+](C)C)C)c1ccccc1)C(=O)CC=C(C)C

InChI:

InChI=1/C25H33NO2/c1-20(2)16-17-24(27)28-25(21(3)19-26(4)5,23-14-10-7-11-15-23)18-22-12-8-6-9-13-22/h6-16,21H,17-19H2,1-5H3/p+1/t21-,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9624 kcal/mol

Physical Properties
Molecular Weight: 380.552 g/mol	logS: -5.22542	SlogP: 4.11617	Reactive groups: 1

Topological Properties
Globularity: 0.301581	Sterimol/B1: 3.22425	Sterimol/B2: 5.00378	Sterimol/B3: 6.20287
Sterimol/B4: 9.21674	Sterimol/L: 15.3037

Surface and Volume Properties
Accessible surface: 688.397	Positive charged surface: 483.59	Negative charged surface: 204.807	Volume: 427.125
Hydrophobic surface: 604.144	Hydrophilic surface: 84.253

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:

MMs02354002
NCID-ZINC01731150