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MMsINC code: MMs02813375

Type: Ionized
Formula: C₂₆H₃₀NO+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)\C(=C(\CC)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.385 kcal/mol

Physical Properties
Molecular Weight: 372.532 g/mol	logS: -6.80605	SlogP: 4.39629	Reactive groups: 0

Topological Properties
Globularity: 0.0818153	Sterimol/B1: 2.49649	Sterimol/B2: 2.90653	Sterimol/B3: 4.71028
Sterimol/B4: 9.84857	Sterimol/L: 19.404

Surface and Volume Properties
Accessible surface: 701.671	Positive charged surface: 512.131	Negative charged surface: 189.54	Volume: 415.125
Hydrophobic surface: 628.207	Hydrophilic surface: 73.464

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

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:

MMs02813374
PUBCHEM-ZINC01530690