MMsINC Database Search


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

MMsINC code: MMs00843351

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2848 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.8138	SlogP: 2.73022	Reactive groups: 0

Topological Properties
Globularity: 0.068709	Sterimol/B1: 2.69311	Sterimol/B2: 2.9814	Sterimol/B3: 4.51189
Sterimol/B4: 7.24652	Sterimol/L: 17.6197

Surface and Volume Properties
Accessible surface: 603.056	Positive charged surface: 398.452	Negative charged surface: 204.604	Volume: 322
Hydrophobic surface: 511.403	Hydrophilic surface: 91.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.