MMsINC Database Search


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MMsINC code: MMs02351413

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

OC(=O)c1c2c3c(CCc3ccc2NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H15NO3/c22-19(14-4-2-1-3-5-14)21-16-11-9-13-7-6-12-8-10-15(20(23)24)18(16)17(12)13/h1-5,8-11H,6-7H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.448 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -6.04795	SlogP: 3.88884	Reactive groups: 0

Topological Properties
Globularity: 0.0311385	Sterimol/B1: 2.69703	Sterimol/B2: 2.82887	Sterimol/B3: 4.95063
Sterimol/B4: 4.95809	Sterimol/L: 15.6696

Surface and Volume Properties
Accessible surface: 520.27	Positive charged surface: 291.931	Negative charged surface: 218.218	Volume: 295.625
Hydrophobic surface: 429.814	Hydrophilic surface: 90.456

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02351414
NCID-ZINC01727940