MMsINC Database Search


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MMsINC code: MMs00065858

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O1c2c(-c3c(C1=O)c(nc1CCCCc13)NC(=O)C)cccc2

InChI:

InChI=1/C18H16N2O3/c1-10(21)19-17-16-15(11-6-2-4-8-13(11)20-17)12-7-3-5-9-14(12)23-18(16)22/h3,5,7,9H,2,4,6,8H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.224 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.04294	SlogP: 3.11834	Reactive groups: 0

Topological Properties
Globularity: 0.0298445	Sterimol/B1: 2.84808	Sterimol/B2: 3.06291	Sterimol/B3: 4.49642
Sterimol/B4: 7.64483	Sterimol/L: 14.4805

Surface and Volume Properties
Accessible surface: 512.682	Positive charged surface: 320.467	Negative charged surface: 181.56	Volume: 281
Hydrophobic surface: 406.381	Hydrophilic surface: 106.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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.