MMsINC Database Search


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MMsINC code: MMs01019210

Type: Ionized
Formula: C₁₉H₃₀N₃O₂+

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CCC([NH+]2CCCCC2)CC1

InChI:

InChI=1/C19H29N3O2/c1-13-17(15(3)23)14(2)20-18(13)19(24)22-11-7-16(8-12-22)21-9-5-4-6-10-21/h16,20H,4-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8455 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -1.98732	SlogP: 1.50754	Reactive groups: 0

Topological Properties
Globularity: 0.116197	Sterimol/B1: 2.82357	Sterimol/B2: 3.22814	Sterimol/B3: 5.25966
Sterimol/B4: 6.75291	Sterimol/L: 16.8249

Surface and Volume Properties
Accessible surface: 603.145	Positive charged surface: 448.408	Negative charged surface: 154.737	Volume: 347.5
Hydrophobic surface: 493.697	Hydrophilic surface: 109.448

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

search links for this molecule:

Parent related molecule:

MMs01019209
CHEMDIV-ZINC06771216