MMsINC Database Search


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MMsINC code: MMs00178085

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C16H18N2O2/c1-12-7-9-18(10-8-12)16(19)14-11-15(20-17-14)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2006 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.88884	SlogP: 3.2137	Reactive groups: 0

Topological Properties
Globularity: 0.0334364	Sterimol/B1: 2.51519	Sterimol/B2: 2.75757	Sterimol/B3: 4.19911
Sterimol/B4: 5.36738	Sterimol/L: 17.2212

Surface and Volume Properties
Accessible surface: 514.824	Positive charged surface: 330.392	Negative charged surface: 184.431	Volume: 266.125
Hydrophobic surface: 440.15	Hydrophilic surface: 74.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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.