MMsINC Database Search


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MMsINC code: MMs02694402

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N(CC)c1ccccc1)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C18H19NO/c1-3-19(17-7-5-4-6-8-17)18(20)14-13-16-11-9-15(2)10-12-16/h4-14H,3H2,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9669 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.55583	SlogP: 4.06132	Reactive groups: 0

Topological Properties
Globularity: 0.0410692	Sterimol/B1: 2.19834	Sterimol/B2: 2.54093	Sterimol/B3: 4.53408
Sterimol/B4: 6.55889	Sterimol/L: 17.457

Surface and Volume Properties
Accessible surface: 537.454	Positive charged surface: 308.229	Negative charged surface: 229.225	Volume: 285.125
Hydrophobic surface: 491.023	Hydrophilic surface: 46.431

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.