MMsINC Database Search


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MMsINC code: MMs00836614

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0197 kcal/mol

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

Topological Properties
Globularity: 0.0633891	Sterimol/B1: 3.10112	Sterimol/B2: 3.39246	Sterimol/B3: 3.53908
Sterimol/B4: 6.56108	Sterimol/L: 15.5854

Surface and Volume Properties
Accessible surface: 521.766	Positive charged surface: 295.801	Negative charged surface: 225.964	Volume: 278.25
Hydrophobic surface: 462.776	Hydrophilic surface: 58.99

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.