MMsINC Database Search


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

MMsINC code: MMs01383139

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCc1ccccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4569 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.07013	SlogP: 3.2294	Reactive groups: 0

Topological Properties
Globularity: 0.0787583	Sterimol/B1: 2.53298	Sterimol/B2: 2.66647	Sterimol/B3: 4.71907
Sterimol/B4: 11.7905	Sterimol/L: 15.3288

Surface and Volume Properties
Accessible surface: 636.644	Positive charged surface: 401.402	Negative charged surface: 235.242	Volume: 331.375
Hydrophobic surface: 527.691	Hydrophilic surface: 108.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.