MMsINC Database Search


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MMsINC code: MMs03228913

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

Oc1ccccc1-c1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C17H18N2O/c1-2-3-12-19-15-10-6-5-9-14(15)18-17(19)13-8-4-7-11-16(13)20/h4-11,20H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6086 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -5.0665	SlogP: 4.4754	Reactive groups: 0

Topological Properties
Globularity: 0.151965	Sterimol/B1: 2.37674	Sterimol/B2: 2.60622	Sterimol/B3: 4.89338
Sterimol/B4: 8.62977	Sterimol/L: 13.6802

Surface and Volume Properties
Accessible surface: 515.697	Positive charged surface: 324.295	Negative charged surface: 191.402	Volume: 276
Hydrophobic surface: 433.628	Hydrophilic surface: 82.069

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.