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MMsINC code: MMs01690291

Type: Ionized
Formula: C₁₉H₂₅N₄O+

SMILES:

O=C(Nc1cc(C)c(cc1)C)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O/c1-15-6-7-17(13-16(15)2)21-19(24)14-22-9-11-23(12-10-22)18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1866 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -3.33202	SlogP: 1.04204	Reactive groups: 0

Topological Properties
Globularity: 0.0443954	Sterimol/B1: 2.49184	Sterimol/B2: 3.78272	Sterimol/B3: 3.78613
Sterimol/B4: 4.95093	Sterimol/L: 20.2043

Surface and Volume Properties
Accessible surface: 619.503	Positive charged surface: 448.423	Negative charged surface: 171.08	Volume: 340.625
Hydrophobic surface: 536.52	Hydrophilic surface: 82.983

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:

MMs01690290
ENAMINE-ZINC06648870