MMsINC Database Search


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

MMsINC code: MMs00853222

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C1NC(c2c1[nH]nc2-c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H19N3O/c1-12(2)13-8-10-15(11-9-13)17-16-18(14-6-4-3-5-7-14)22-23-19(16)20(24)21-17/h3-12,17H,1-2H3,(H,21,24)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8271 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.90981	SlogP: 4.1284	Reactive groups: 0

Topological Properties
Globularity: 0.121009	Sterimol/B1: 2.1051	Sterimol/B2: 4.97125	Sterimol/B3: 5.27167
Sterimol/B4: 7.94014	Sterimol/L: 13.8988

Surface and Volume Properties
Accessible surface: 544.067	Positive charged surface: 324.284	Negative charged surface: 219.782	Volume: 313.875
Hydrophobic surface: 359.168	Hydrophilic surface: 184.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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.