MMsINC Database Search


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MMsINC code: MMs01977682

Type: Neutral
Formula: C₂₀H₁₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)C1(O)[N+](=C2N(C1)C=CC=C2)c1ccccc1

InChI:

InChI=1/C20H19N2O2/c1-24-18-12-10-16(11-13-18)20(23)15-21-14-6-5-9-19(21)22(20)17-7-3-2-4-8-17/h2-14,23H,15H2,1H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.79 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -4.19314	SlogP: 3.2936	Reactive groups: 0

Topological Properties
Globularity: 0.302366	Sterimol/B1: 2.23355	Sterimol/B2: 4.66246	Sterimol/B3: 6.22545
Sterimol/B4: 7.30852	Sterimol/L: 14.0418

Surface and Volume Properties
Accessible surface: 552.885	Positive charged surface: 374.19	Negative charged surface: 178.696	Volume: 316
Hydrophobic surface: 506.092	Hydrophilic surface: 46.793

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