MMsINC Database Search


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MMsINC code: MMs02184312

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(\C=C\c1ccc(N(C)C)cc1)CCc1ccccc1

InChI:

InChI=1/C19H21NO/c1-20(2)18-12-8-17(9-13-18)11-15-19(21)14-10-16-6-4-3-5-7-16/h3-9,11-13,15H,10,14H2,1-2H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1392 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -3.83431	SlogP: 3.96767	Reactive groups: 1

Topological Properties
Globularity: 0.0275099	Sterimol/B1: 3.61742	Sterimol/B2: 3.61849	Sterimol/B3: 4.14021
Sterimol/B4: 4.30484	Sterimol/L: 19.27

Surface and Volume Properties
Accessible surface: 577.771	Positive charged surface: 372.944	Negative charged surface: 204.827	Volume: 302.25
Hydrophobic surface: 546.381	Hydrophilic surface: 31.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.