MMsINC Database Search


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MMsINC code: MMs02746784

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)C2C3CC(C=C3)C12C

InChI:

InChI=1/C17H17NO2/c1-17-13-8-7-12(9-13)14(17)15(19)18(16(17)20)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3/t12-,13+,14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7454 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -2.50758	SlogP: 2.6502	Reactive groups: 0

Topological Properties
Globularity: 0.144372	Sterimol/B1: 2.37212	Sterimol/B2: 2.49665	Sterimol/B3: 4.76275
Sterimol/B4: 6.11119	Sterimol/L: 13.4641

Surface and Volume Properties
Accessible surface: 472.89	Positive charged surface: 292.108	Negative charged surface: 180.781	Volume: 261.625
Hydrophobic surface: 374.216	Hydrophilic surface: 98.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.