MMsINC Database Search


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MMsINC code: MMs00059307

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=Cc1cc(n(CCc2c3c([nH]c2)cccc3)c1C)C

InChI:

InChI=1/C17H18N2O/c1-12-9-15(11-20)13(2)19(12)8-7-14-10-18-17-6-4-3-5-16(14)17/h3-6,9-11,18H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4066 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.47427	SlogP: 3.90781	Reactive groups: 1

Topological Properties
Globularity: 0.0282627	Sterimol/B1: 2.36105	Sterimol/B2: 2.77179	Sterimol/B3: 2.98234
Sterimol/B4: 7.31038	Sterimol/L: 15.8329

Surface and Volume Properties
Accessible surface: 503.662	Positive charged surface: 297.293	Negative charged surface: 202.189	Volume: 274.875
Hydrophobic surface: 384.52	Hydrophilic surface: 119.142

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.