MMsINC Database Search


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MMsINC code: MMs00479724

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

OC=1c2c(N(C)C(=O)C=1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C18H17NO2/c1-12-7-9-13(10-8-12)11-15-17(20)14-5-3-4-6-16(14)19(2)18(15)21/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.807 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.09616	SlogP: 3.48319	Reactive groups: 0

Topological Properties
Globularity: 0.130976	Sterimol/B1: 2.16253	Sterimol/B2: 4.38529	Sterimol/B3: 5.06312
Sterimol/B4: 5.82862	Sterimol/L: 14.8683

Surface and Volume Properties
Accessible surface: 514.066	Positive charged surface: 329.82	Negative charged surface: 184.246	Volume: 277.75
Hydrophobic surface: 464.211	Hydrophilic surface: 49.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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.