MMsINC Database Search


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

MMsINC code: MMs03607184

Type: Neutral
Formula: C₁₉H₂₀N₃O₂+

SMILES:

O1Cc2[n+](CC1)c1c([nH]2)cc(N(C(=O)c2cc(ccc2)C)C)cc1

InChI:

InChI=1/C19H19N3O2/c1-13-4-3-5-14(10-13)19(23)21(2)15-6-7-17-16(11-15)20-18-12-24-9-8-22(17)18/h3-7,10-11H,8-9,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.125 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -4.10898	SlogP: 3.10342	Reactive groups: 0

Topological Properties
Globularity: 0.0174726	Sterimol/B1: 2.45183	Sterimol/B2: 2.57343	Sterimol/B3: 3.54733
Sterimol/B4: 5.95051	Sterimol/L: 17.8428

Surface and Volume Properties
Accessible surface: 565.307	Positive charged surface: 407.295	Negative charged surface: 158.011	Volume: 310.125
Hydrophobic surface: 454.294	Hydrophilic surface: 111.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules: no related molecules available.