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MMsINC code: MMs01018515

Type: Ionized
Formula: C₁₉H₂₆N₃O₂+

SMILES:

O=C1N2C(CCCC2)C(c2c1cccc2)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C19H25N3O2/c1-20-10-12-21(13-11-20)19(24)17-14-6-2-3-7-15(14)18(23)22-9-5-4-8-16(17)22/h2-3,6-7,16-17H,4-5,8-13H2,1H3/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9408 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -2.32652	SlogP: 0.1354	Reactive groups: 0

Topological Properties
Globularity: 0.116071	Sterimol/B1: 3.27605	Sterimol/B2: 4.19801	Sterimol/B3: 5.36571
Sterimol/B4: 6.75721	Sterimol/L: 14.8366

Surface and Volume Properties
Accessible surface: 565.407	Positive charged surface: 440.533	Negative charged surface: 124.874	Volume: 331.25
Hydrophobic surface: 469.938	Hydrophilic surface: 95.469

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01018514
CHEMDIV-ZINC06769445