MMsINC Database Search


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MMsINC code: MMs03190074

Type: Ionized
Formula: C₁₉H₁₉N₂O+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.746 kcal/mol

Physical Properties
Molecular Weight: 291.374 g/mol	logS: -4.96119	SlogP: 2.63147	Reactive groups: 0

Topological Properties
Globularity: 0.0309783	Sterimol/B1: 2.92542	Sterimol/B2: 3.7877	Sterimol/B3: 3.90709
Sterimol/B4: 4.59962	Sterimol/L: 18.6536

Surface and Volume Properties
Accessible surface: 559.217	Positive charged surface: 329.01	Negative charged surface: 220.926	Volume: 302.875
Hydrophobic surface: 472.181	Hydrophilic surface: 87.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03190073
PUBCHEM-ZINC05019921