MMsINC Database Search


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

MMsINC code: MMs01130765

Type: Ionized
Formula: C₁₉H₂₀N₃O+

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C1c1ccccc1)C[NH3+]

InChI:

InChI=1/C19H19N3O/c20-12-17(23)22-11-10-15-14-8-4-5-9-16(14)21-18(15)19(22)13-6-2-1-3-7-13/h1-9,19,21H,10-12,20H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1831 kcal/mol

Physical Properties
Molecular Weight: 306.389 g/mol	logS: -3.48658	SlogP: 1.97937	Reactive groups: 0

Topological Properties
Globularity: 0.135856	Sterimol/B1: 2.4577	Sterimol/B2: 3.05468	Sterimol/B3: 4.17565
Sterimol/B4: 8.90685	Sterimol/L: 14.4241

Surface and Volume Properties
Accessible surface: 553.458	Positive charged surface: 374.95	Negative charged surface: 174.114	Volume: 309.625
Hydrophobic surface: 429.998	Hydrophilic surface: 123.46

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:

MMs01130764
COMGENEX-ZINC04219641