MMsINC Database Search


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MMsINC code: MMs02647825

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)NC(CC)C)cccc2

InChI:

InChI=1/C15H18N2O2/c1-3-11(2)16-15(19)9-17-8-12(10-18)13-6-4-5-7-14(13)17/h4-8,10-11H,3,9H2,1-2H3,(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1372 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.60366	SlogP: 2.6349	Reactive groups: 1

Topological Properties
Globularity: 0.0694599	Sterimol/B1: 3.3235	Sterimol/B2: 3.45574	Sterimol/B3: 3.46136
Sterimol/B4: 7.14029	Sterimol/L: 13.5436

Surface and Volume Properties
Accessible surface: 508.081	Positive charged surface: 319.399	Negative charged surface: 183.136	Volume: 262.125
Hydrophobic surface: 360.013	Hydrophilic surface: 148.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.