MMsINC Database Search


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MMsINC code: MMs01074914

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(c2c(cc(cc2C)C)C)C(=O)c2c1cc(cc2)C

InChI:

InChI=1/C18H17NO2/c1-10-5-6-14-15(9-10)18(21)19(17(14)20)16-12(3)7-11(2)8-13(16)4/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2675 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.02737	SlogP: 3.72088	Reactive groups: 0

Topological Properties
Globularity: 0.0869074	Sterimol/B1: 2.91799	Sterimol/B2: 4.74942	Sterimol/B3: 4.75485
Sterimol/B4: 5.22755	Sterimol/L: 15.8037

Surface and Volume Properties
Accessible surface: 521.805	Positive charged surface: 287.575	Negative charged surface: 234.23	Volume: 278.5
Hydrophobic surface: 461.872	Hydrophilic surface: 59.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.