MMsINC Database Search


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MMsINC code: MMs01697369

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C(N1CCc2c(C1)cccc2)C(NC(=O)C)C

InChI:

InChI=1/C14H18N2O2/c1-10(15-11(2)17)14(18)16-8-7-12-5-3-4-6-13(12)9-16/h3-6,10H,7-9H2,1-2H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8306 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.11603	SlogP: 1.36227	Reactive groups: 0

Topological Properties
Globularity: 0.105722	Sterimol/B1: 2.25872	Sterimol/B2: 3.51448	Sterimol/B3: 4.8611
Sterimol/B4: 5.36564	Sterimol/L: 14.6327

Surface and Volume Properties
Accessible surface: 479.956	Positive charged surface: 307.121	Negative charged surface: 172.834	Volume: 246.625
Hydrophobic surface: 383.71	Hydrophilic surface: 96.246

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.