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MMsINC code: MMs01149700

Type: Ionized
Formula: C₁₉H₃₀N₃O₂+

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NCC[NH+]1CCCCC1)C(C)C

InChI:

InChI=1/C19H29N3O2/c1-15(2)24-19(20-11-14-22-12-7-4-8-13-22)21-18(23)17-10-6-5-9-16(17)3/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1974 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -3.8459	SlogP: 1.57462	Reactive groups: 0

Topological Properties
Globularity: 0.0436795	Sterimol/B1: 2.28786	Sterimol/B2: 3.24375	Sterimol/B3: 3.87613
Sterimol/B4: 10.2364	Sterimol/L: 18.6466

Surface and Volume Properties
Accessible surface: 659.352	Positive charged surface: 495.823	Negative charged surface: 163.53	Volume: 355.5
Hydrophobic surface: 561.249	Hydrophilic surface: 98.103

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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Parent related molecule:

MMs01149699
COMGENEX-ZINC04588401