MMsINC Database Search


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MMsINC code: MMs02011261

Type: Ionized
Formula: C₁₉H₂₆N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H25N3O3/c1-14-17(15-6-3-4-7-16(15)21(14)2)18(23)19(24)20-8-5-9-22-10-12-25-13-11-22/h3-4,6-7H,5,8-13H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.396 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -2.72641	SlogP: 0.45002	Reactive groups: 0

Topological Properties
Globularity: 0.0444405	Sterimol/B1: 1.969	Sterimol/B2: 3.69385	Sterimol/B3: 4.3297
Sterimol/B4: 8.5509	Sterimol/L: 18.2214

Surface and Volume Properties
Accessible surface: 630.115	Positive charged surface: 464.458	Negative charged surface: 160.086	Volume: 349.25
Hydrophobic surface: 515.094	Hydrophilic surface: 115.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02011260
IFLAB-ZINC04062502