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MMsINC code: MMs02405125

Type: Ionized
Formula: C₁₉H₂₈N₃O+

SMILES:

O=C(N(CC)CC)C1[NH+](CCCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H27N3O/c1-3-21(4-2)19(23)18-11-7-8-12-22(18)14-15-13-20-17-10-6-5-9-16(15)17/h5-6,9-10,13,18,20H,3-4,7-8,11-12,14H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7086 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -2.99699	SlogP: 2.2401	Reactive groups: 0

Topological Properties
Globularity: 0.167033	Sterimol/B1: 2.48525	Sterimol/B2: 4.012	Sterimol/B3: 4.047
Sterimol/B4: 9.70438	Sterimol/L: 14.6792

Surface and Volume Properties
Accessible surface: 564.995	Positive charged surface: 399.739	Negative charged surface: 160.557	Volume: 338.125
Hydrophobic surface: 461.623	Hydrophilic surface: 103.372

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

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:

MMs02405124
NCID-ZINC04777919