MMsINC Database Search


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MMsINC code: MMs00597253

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

Oc1c2nc(N3CCCCC3)ccc2ccc1

InChI:

InChI=1/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5659 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.60429	SlogP: 2.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0426946	Sterimol/B1: 2.91772	Sterimol/B2: 3.27799	Sterimol/B3: 4.49652
Sterimol/B4: 4.55581	Sterimol/L: 13.9744

Surface and Volume Properties
Accessible surface: 449.272	Positive charged surface: 310.928	Negative charged surface: 132.808	Volume: 229.75
Hydrophobic surface: 377.183	Hydrophilic surface: 72.089

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.