MMsINC Database Search


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MMsINC code: MMs02650994

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCN(CC1)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.739 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.52715	SlogP: 2.38314	Reactive groups: 0

Topological Properties
Globularity: 0.0834124	Sterimol/B1: 2.37519	Sterimol/B2: 3.91329	Sterimol/B3: 3.96968
Sterimol/B4: 6.13048	Sterimol/L: 17.5355

Surface and Volume Properties
Accessible surface: 587.157	Positive charged surface: 363.278	Negative charged surface: 223.878	Volume: 331.125
Hydrophobic surface: 475.927	Hydrophilic surface: 111.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs02650993
PUBCHEM-ZINC00292343