MMsINC Database Search


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MMsINC code: MMs00759615

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2156 kcal/mol

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

Topological Properties
Globularity: 0.0839016	Sterimol/B1: 2.52388	Sterimol/B2: 3.49998	Sterimol/B3: 5.37076
Sterimol/B4: 5.82154	Sterimol/L: 15.6443

Surface and Volume Properties
Accessible surface: 500.861	Positive charged surface: 333.659	Negative charged surface: 157.31	Volume: 258.5
Hydrophobic surface: 391.27	Hydrophilic surface: 109.591

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.