MMsINC Database Search


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MMsINC code: MMs00656180

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC(CNc1ccccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C17H18N2O/c20-16(12-18-15-7-2-1-3-8-15)13-19-11-10-14-6-4-5-9-17(14)19/h1-11,16,18,20H,12-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9501 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.95705	SlogP: 3.3807	Reactive groups: 0

Topological Properties
Globularity: 0.0636963	Sterimol/B1: 3.47528	Sterimol/B2: 4.00281	Sterimol/B3: 4.33053
Sterimol/B4: 4.91106	Sterimol/L: 16.8476

Surface and Volume Properties
Accessible surface: 527.192	Positive charged surface: 306.019	Negative charged surface: 214.65	Volume: 275.25
Hydrophobic surface: 469.183	Hydrophilic surface: 58.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.