MMsINC Database Search


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MMsINC code: MMs02683228

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

Oc1ccc(NC=2CC(CC(=O)C=2)c2ccccc2)cc1

InChI:

InChI=1/C18H17NO2/c20-17-8-6-15(7-9-17)19-16-10-14(11-18(21)12-16)13-4-2-1-3-5-13/h1-9,12,14,19-20H,10-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5175 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.33872	SlogP: 3.8347	Reactive groups: 1

Topological Properties
Globularity: 0.124271	Sterimol/B1: 2.30675	Sterimol/B2: 3.29838	Sterimol/B3: 3.76801
Sterimol/B4: 7.88952	Sterimol/L: 14.1141

Surface and Volume Properties
Accessible surface: 519.474	Positive charged surface: 300.706	Negative charged surface: 218.767	Volume: 277.75
Hydrophobic surface: 402.245	Hydrophilic surface: 117.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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.