MMsINC Database Search


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MMsINC code: MMs02376838

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(\C=C\c1ccc(N(C)C)cc1)Cc1ccccc1

InChI:

InChI=1/C18H19NO/c1-19(2)17-11-8-15(9-12-17)10-13-18(20)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.199 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.95239	SlogP: 3.57757	Reactive groups: 1

Topological Properties
Globularity: 0.0310346	Sterimol/B1: 3.20225	Sterimol/B2: 3.61687	Sterimol/B3: 3.61924
Sterimol/B4: 4.62139	Sterimol/L: 18.7035

Surface and Volume Properties
Accessible surface: 553.972	Positive charged surface: 357.769	Negative charged surface: 196.203	Volume: 286.25
Hydrophobic surface: 527.734	Hydrophilic surface: 26.238

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.