MMsINC Database Search


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MMsINC code: MMs02305834

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O(CCc1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C14H16N2O/c15-12-3-1-11(2-4-12)9-10-17-14-7-5-13(16)6-8-14/h1-8H,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6349 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.70639	SlogP: 2.47247	Reactive groups: 0

Topological Properties
Globularity: 0.0545547	Sterimol/B1: 2.42375	Sterimol/B2: 3.4694	Sterimol/B3: 4.43147
Sterimol/B4: 4.823	Sterimol/L: 16.0593

Surface and Volume Properties
Accessible surface: 483.089	Positive charged surface: 315.659	Negative charged surface: 167.429	Volume: 238
Hydrophobic surface: 351.437	Hydrophilic surface: 131.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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.