MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02547361

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O(C)c1cc(ccc1)-c1nc2n(C=CC=C2)c1CN1CC[NH2+]CC1

InChI:

InChI=1/C19H22N4O/c1-24-16-6-4-5-15(13-16)19-17(14-22-11-8-20-9-12-22)23-10-3-2-7-18(23)21-19/h2-7,10,13,20H,8-9,11-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0396 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -2.97704	SlogP: 1.7016	Reactive groups: 0

Topological Properties
Globularity: 0.0875548	Sterimol/B1: 3.11415	Sterimol/B2: 3.87958	Sterimol/B3: 5.75418
Sterimol/B4: 7.39916	Sterimol/L: 14.5716

Surface and Volume Properties
Accessible surface: 579.679	Positive charged surface: 436.615	Negative charged surface: 143.064	Volume: 330.125
Hydrophobic surface: 491.529	Hydrophilic surface: 88.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02547360
OAKWOOD-ZINC02599618