MMsINC Database Search


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MMsINC code: MMs00296217

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O1CCN(CC1)c1c2c3c(cc1)C(=O)N(CC=C)C(=O)c3ccc2

InChI:

InChI=1/C19H18N2O3/c1-2-8-21-18(22)14-5-3-4-13-16(20-9-11-24-12-10-20)7-6-15(17(13)14)19(21)23/h2-7H,1,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.278 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.52773	SlogP: 2.4584	Reactive groups: 0

Topological Properties
Globularity: 0.068827	Sterimol/B1: 2.82141	Sterimol/B2: 2.8232	Sterimol/B3: 4.45669
Sterimol/B4: 7.14067	Sterimol/L: 15.7055

Surface and Volume Properties
Accessible surface: 542.399	Positive charged surface: 359.665	Negative charged surface: 174.415	Volume: 305.875
Hydrophobic surface: 403.683	Hydrophilic surface: 138.716

Pharmacophoric Properties
Hydrogen bond donors: 0	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.