MMsINC Database Search


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MMsINC code: MMs02386452

Type: Neutral
Formula: C₁₉H₁₈NO₂+

SMILES:

O(C)c1cc(ccc1O)\C=C/c1[n+](c2c(cc1)cccc2)C

InChI:

InChI=1/C19H17NO2/c1-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-18(21)19(13-14)22-2/h3-13H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.742 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -3.93167	SlogP: 3.9081	Reactive groups: 0

Topological Properties
Globularity: 0.206756	Sterimol/B1: 2.31014	Sterimol/B2: 4.83121	Sterimol/B3: 5.07162
Sterimol/B4: 6.00758	Sterimol/L: 13.822

Surface and Volume Properties
Accessible surface: 509.302	Positive charged surface: 349.225	Negative charged surface: 157.582	Volume: 291
Hydrophobic surface: 428.812	Hydrophilic surface: 80.49

Pharmacophoric Properties
Hydrogen bond donors: 1	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.