MMsINC Database Search


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MMsINC code: MMs02213020

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

Oc1c2c(cc(nc2)C(=O)NCCc2ccccc2)ccc1O

InChI:

InChI=1/C18H16N2O3/c21-16-7-6-13-10-15(20-11-14(13)17(16)22)18(23)19-9-8-12-4-2-1-3-5-12/h1-7,10-11,21-22H,8-9H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5956 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.40914	SlogP: 2.61847	Reactive groups: 0

Topological Properties
Globularity: 0.0296735	Sterimol/B1: 3.60356	Sterimol/B2: 3.70853	Sterimol/B3: 3.98862
Sterimol/B4: 4.40999	Sterimol/L: 19.333

Surface and Volume Properties
Accessible surface: 571.142	Positive charged surface: 349.062	Negative charged surface: 210.445	Volume: 292.75
Hydrophobic surface: 417.251	Hydrophilic surface: 153.891

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.