MMsINC Database Search


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MMsINC code: MMs02659108

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(c1c[nH]cc1-c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H17NO/c1-2-14-8-10-16(11-9-14)19(21)18-13-20-12-17(18)15-6-4-3-5-7-15/h3-13,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5649 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.31643	SlogP: 4.47507	Reactive groups: 0

Topological Properties
Globularity: 0.0393107	Sterimol/B1: 2.34488	Sterimol/B2: 3.71614	Sterimol/B3: 4.33117
Sterimol/B4: 5.36214	Sterimol/L: 16.5227

Surface and Volume Properties
Accessible surface: 531.589	Positive charged surface: 304.197	Negative charged surface: 227.393	Volume: 283.625
Hydrophobic surface: 419.804	Hydrophilic surface: 111.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.