MMsINC Database Search


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MMsINC code: MMs00836613

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(C(=O)CC1Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO2/c1-13-7-9-16(10-8-13)19-17(20)12-15(18(19)21)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2458 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.95882	SlogP: 3.11719	Reactive groups: 0

Topological Properties
Globularity: 0.0780744	Sterimol/B1: 3.4716	Sterimol/B2: 3.49701	Sterimol/B3: 3.72117
Sterimol/B4: 6.43678	Sterimol/L: 15.4707

Surface and Volume Properties
Accessible surface: 523.759	Positive charged surface: 304.839	Negative charged surface: 218.92	Volume: 280.5
Hydrophobic surface: 467.449	Hydrophilic surface: 56.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.