MMsINC Database Search


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MMsINC code: MMs02368258

Type: Neutral
Formula: C₁₆H₁₆NO₂+

SMILES:

O(C)c1cc2c(cc1OC)ccc1c2cc[n+](c1)C

InChI:

InChI=1/C16H16NO2/c1-17-7-6-13-12(10-17)5-4-11-8-15(18-2)16(19-3)9-14(11)13/h4-10H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.71 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -3.85288	SlogP: 3.1939	Reactive groups: 0

Topological Properties
Globularity: 0.0119106	Sterimol/B1: 2.37708	Sterimol/B2: 2.51328	Sterimol/B3: 4.95463
Sterimol/B4: 5.70746	Sterimol/L: 14.9233

Surface and Volume Properties
Accessible surface: 484.35	Positive charged surface: 376.502	Negative charged surface: 86.3252	Volume: 254.75
Hydrophobic surface: 410.123	Hydrophilic surface: 74.227

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