MMsINC Database Search


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

MMsINC code: MMs02263586

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

Oc1ccc(cc1)-c1nc2c(cc1)cccc2C(=O)NCCN(C)C

InChI:

InChI=1/C20H21N3O2/c1-23(2)13-12-21-20(25)17-5-3-4-15-8-11-18(22-19(15)17)14-6-9-16(24)10-7-14/h3-11,24H,12-13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.849 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.05067	SlogP: 2.8988	Reactive groups: 0

Topological Properties
Globularity: 0.0162853	Sterimol/B1: 2.32294	Sterimol/B2: 3.94983	Sterimol/B3: 4.08422
Sterimol/B4: 8.88852	Sterimol/L: 17.2774

Surface and Volume Properties
Accessible surface: 613.109	Positive charged surface: 413.328	Negative charged surface: 187.879	Volume: 333.25
Hydrophobic surface: 511.874	Hydrophilic surface: 101.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02263587
NCID-ZINC01613459