MMsINC Database Search


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MMsINC code: MMs03149067

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

OC(=O)c1ccccc1Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C19H15NO2/c21-19(22)15-5-1-2-7-16(15)20-17-11-10-13-9-8-12-4-3-6-14(17)18(12)13/h1-7,10-11,20H,8-9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.624 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -5.69828	SlogP: 4.38014	Reactive groups: 0

Topological Properties
Globularity: 0.154441	Sterimol/B1: 3.58851	Sterimol/B2: 4.03034	Sterimol/B3: 5.58425
Sterimol/B4: 5.77835	Sterimol/L: 14.1739

Surface and Volume Properties
Accessible surface: 510.305	Positive charged surface: 305.307	Negative charged surface: 196.407	Volume: 279.375
Hydrophobic surface: 424.696	Hydrophilic surface: 85.609

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03149068
PUBCHEM-ZINC04661571