MMsINC Database Search


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

MMsINC code: MMs03718953

Type: Ionized
Formula: C₂₀H₂₀N₃O₂-

SMILES:

O=C([O-])c1ccccc1N\N=C\c1c2c(n(c1)CCCC)cccc2

InChI:

InChI=1/C20H21N3O2/c1-2-3-12-23-14-15(16-8-5-7-11-19(16)23)13-21-22-18-10-6-4-9-17(18)20(24)25/h4-11,13-14,22H,2-3,12H2,1H3,(H,24,25)/p-1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3578 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -4.46487	SlogP: 3.5173	Reactive groups: 0

Topological Properties
Globularity: 0.0258103	Sterimol/B1: 2.10718	Sterimol/B2: 3.98667	Sterimol/B3: 4.43225
Sterimol/B4: 7.35509	Sterimol/L: 18.8987

Surface and Volume Properties
Accessible surface: 621.924	Positive charged surface: 353.358	Negative charged surface: 263.138	Volume: 334.625
Hydrophobic surface: 478.104	Hydrophilic surface: 143.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs03718952
PUBCHEM-ZINC06417811