MMsINC Database Search


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MMsINC code: MMs00759614

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

OCC(NC(=O)Nc1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C15H18N2O2/c1-2-13(10-18)16-15(19)17-14-8-7-11-5-3-4-6-12(11)9-14/h3-9,13,18H,2,10H2,1H3,(H2,16,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2698 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.63251	SlogP: 2.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0721595	Sterimol/B1: 2.49078	Sterimol/B2: 2.54319	Sterimol/B3: 5.17556
Sterimol/B4: 5.2202	Sterimol/L: 15.7776

Surface and Volume Properties
Accessible surface: 504.195	Positive charged surface: 334.355	Negative charged surface: 159.421	Volume: 259
Hydrophobic surface: 393.867	Hydrophilic surface: 110.328

Pharmacophoric Properties
Hydrogen bond donors: 3	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.