MMsINC Database Search


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MMsINC code: MMs00015980

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC)ccc2NCCO

InChI:

InChI=1/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0104 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.27538	SlogP: 1.9079	Reactive groups: 0

Topological Properties
Globularity: 0.0222667	Sterimol/B1: 2.10762	Sterimol/B2: 2.59051	Sterimol/B3: 2.73198
Sterimol/B4: 10.7501	Sterimol/L: 14.1316

Surface and Volume Properties
Accessible surface: 517.49	Positive charged surface: 365.981	Negative charged surface: 151.509	Volume: 278
Hydrophobic surface: 392.178	Hydrophilic surface: 125.312

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: no related molecules available.