MMsINC Database Search


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MMsINC code: MMs00074657

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)C

InChI:

InChI=1/C14H16N2O/c1-9-3-4-13-11(7-9)12-8-16(10(2)17)6-5-14(12)15-13/h3-4,7,15H,5-6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3303 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.53299	SlogP: 2.64729	Reactive groups: 0

Topological Properties
Globularity: 0.0530271	Sterimol/B1: 2.77458	Sterimol/B2: 3.10365	Sterimol/B3: 3.41176
Sterimol/B4: 6.3353	Sterimol/L: 13.2071

Surface and Volume Properties
Accessible surface: 453.417	Positive charged surface: 298.814	Negative charged surface: 149.059	Volume: 231
Hydrophobic surface: 382.714	Hydrophilic surface: 70.703

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