MMsINC Database Search


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MMsINC code: MMs02817562

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(Cn1c2c(cc(NC(=O)CCC)cc2)cc1)C

InChI:

InChI=1/C14H18N2O2/c1-3-4-14(17)15-12-5-6-13-11(9-12)7-8-16(13)10-18-2/h5-9H,3-4,10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2829 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.34337	SlogP: 3.2502	Reactive groups: 0

Topological Properties
Globularity: 0.0169826	Sterimol/B1: 2.76788	Sterimol/B2: 2.96459	Sterimol/B3: 4.20037
Sterimol/B4: 4.66468	Sterimol/L: 17.9783

Surface and Volume Properties
Accessible surface: 515.769	Positive charged surface: 367.043	Negative charged surface: 142.751	Volume: 252.75
Hydrophobic surface: 420.522	Hydrophilic surface: 95.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.