MMsINC Database Search


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

MMsINC code: MMs02498515

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(cc2ccc1)cccc3C

InChI:

InChI=1/C19H21N3O/c1-13-6-4-7-14-12-15-8-5-9-16(18(15)21-17(13)14)19(23)20-10-11-22(2)3/h4-9,12H,10-11H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3435 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.0002	SlogP: 1.57072	Reactive groups: 0

Topological Properties
Globularity: 0.0489539	Sterimol/B1: 2.92588	Sterimol/B2: 2.93337	Sterimol/B3: 4.12298
Sterimol/B4: 9.48059	Sterimol/L: 15.2437

Surface and Volume Properties
Accessible surface: 572.754	Positive charged surface: 397.677	Negative charged surface: 163.146	Volume: 318.125
Hydrophobic surface: 465.765	Hydrophilic surface: 106.989

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:

MMs02498514
NCID-ZINC05808483