MMsINC Database Search


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

MMsINC code: MMs00383703

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(N\C(=C\c1ccncc1)\C(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c24-19(17-7-3-1-4-8-17)22-18(15-16-9-11-21-12-10-16)20(25)23-13-5-2-6-14-23/h1,3-4,7-12,15H,2,5-6,13-14H2,(H,22,24)/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.468 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.43287	SlogP: 2.865	Reactive groups: 0

Topological Properties
Globularity: 0.155312	Sterimol/B1: 2.33989	Sterimol/B2: 3.54889	Sterimol/B3: 4.32709
Sterimol/B4: 10.608	Sterimol/L: 13.4285

Surface and Volume Properties
Accessible surface: 576.935	Positive charged surface: 379.24	Negative charged surface: 197.695	Volume: 328.125
Hydrophobic surface: 512.199	Hydrophilic surface: 64.736

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.