MMsINC Database Search


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

MMsINC code: MMs00240159

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(Nc1ccccc1)C1N(CCC1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C19H21N3O2/c1-14-8-5-6-11-16(14)21-19(24)22-13-7-12-17(22)18(23)20-15-9-3-2-4-10-15/h2-6,8-11,17H,7,12-13H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.151 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.03148	SlogP: 3.63002	Reactive groups: 0

Topological Properties
Globularity: 0.0972272	Sterimol/B1: 3.03416	Sterimol/B2: 4.74405	Sterimol/B3: 5.70138
Sterimol/B4: 6.09302	Sterimol/L: 15.0933

Surface and Volume Properties
Accessible surface: 597.394	Positive charged surface: 380.061	Negative charged surface: 217.333	Volume: 320.875
Hydrophobic surface: 552.485	Hydrophilic surface: 44.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.