MMsINC Database Search


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

MMsINC code: MMs02690843

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/c1ccc(N(CC)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-4-22(3)16-11-7-15(8-12-16)13-18-19(24)21-23(20(18)25)17-9-5-14(2)6-10-17/h5-13H,4H2,1-3H3,(H,21,24)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.085 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.92616	SlogP: 2.91252	Reactive groups: 0

Topological Properties
Globularity: 0.0470552	Sterimol/B1: 2.07241	Sterimol/B2: 3.18263	Sterimol/B3: 5.42316
Sterimol/B4: 8.53783	Sterimol/L: 16.7389

Surface and Volume Properties
Accessible surface: 600.268	Positive charged surface: 382.379	Negative charged surface: 217.889	Volume: 331.125
Hydrophobic surface: 480.803	Hydrophilic surface: 119.465

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.