MMsINC Database Search


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

MMsINC code: MMs01444107

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C1NCCN(C1)C(C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C14H19N3O2/c1-10-4-3-5-12(8-10)16-14(19)11(2)17-7-6-15-13(18)9-17/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.763 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.6074	SlogP: 0.75382	Reactive groups: 0

Topological Properties
Globularity: 0.0752129	Sterimol/B1: 2.05579	Sterimol/B2: 3.01082	Sterimol/B3: 4.68747
Sterimol/B4: 6.87214	Sterimol/L: 14.462

Surface and Volume Properties
Accessible surface: 496.364	Positive charged surface: 337.145	Negative charged surface: 159.219	Volume: 257
Hydrophobic surface: 366.577	Hydrophilic surface: 129.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.