MMsINC Database Search


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MMsINC code: MMs00818322

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1CN1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C19H23N3O2/c1-15-7-8-16(2)19(13-15)21-11-9-20(10-12-21)14-17-5-3-4-6-18(17)22(23)24/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.911 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.55154	SlogP: 3.80024	Reactive groups: 0

Topological Properties
Globularity: 0.123327	Sterimol/B1: 2.01436	Sterimol/B2: 3.78145	Sterimol/B3: 4.70124
Sterimol/B4: 7.69672	Sterimol/L: 15.4149

Surface and Volume Properties
Accessible surface: 574.614	Positive charged surface: 360.709	Negative charged surface: 213.905	Volume: 322.625
Hydrophobic surface: 498.49	Hydrophilic surface: 76.124

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00818323
CHEMBRIDGE-ZINC04980996