MMsINC Database Search


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MMsINC code: MMs00270893

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)NCCCO)cccc2

InChI:

InChI=1/C16H18N2O4/c1-2-9-18-12-7-4-3-6-11(12)14(20)13(16(18)22)15(21)17-8-5-10-19/h2-4,6-7,19-20H,1,5,8-10H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6341 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.4609	SlogP: 0.9869	Reactive groups: 0

Topological Properties
Globularity: 0.0483542	Sterimol/B1: 2.11084	Sterimol/B2: 3.20685	Sterimol/B3: 3.54992
Sterimol/B4: 9.35191	Sterimol/L: 16.2366

Surface and Volume Properties
Accessible surface: 553.003	Positive charged surface: 354.275	Negative charged surface: 198.728	Volume: 286.5
Hydrophobic surface: 345.319	Hydrophilic surface: 207.684

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.