MMsINC Database Search


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

MMsINC code: MMs00407092

Type: Tautomer
Formula: C₂₁H₂₁N₃

SMILES:

n1ccccc1CNCc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H21N3/c1-2-24-20-9-4-3-8-18(20)19-13-16(10-11-21(19)24)14-22-15-17-7-5-6-12-23-17/h3-13,22H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3195 kcal/mol

Physical Properties
Molecular Weight: 315.42 g/mol	logS: -4.14586	SlogP: 5.2984	Reactive groups: 0

Topological Properties
Globularity: 0.100746	Sterimol/B1: 2.34618	Sterimol/B2: 2.72779	Sterimol/B3: 5.79015
Sterimol/B4: 8.25723	Sterimol/L: 16.3943

Surface and Volume Properties
Accessible surface: 606.138	Positive charged surface: 387.238	Negative charged surface: 209.028	Volume: 329.875
Hydrophobic surface: 545.092	Hydrophilic surface: 61.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00407091
ASINEX-ZINC04942797