MMsINC Database Search


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

MMsINC code: MMs01648923

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C)c1ccccc1CN(C(=O)c1ncc(nc1)C)C

InChI:

InChI=1/C15H17N3O2/c1-11-8-17-13(9-16-11)15(19)18(2)10-12-6-4-5-7-14(12)20-3/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.318 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -1.19333	SlogP: 2.33222	Reactive groups: 0

Topological Properties
Globularity: 0.113801	Sterimol/B1: 2.83474	Sterimol/B2: 4.71132	Sterimol/B3: 4.94517
Sterimol/B4: 5.1008	Sterimol/L: 14.3001

Surface and Volume Properties
Accessible surface: 503.73	Positive charged surface: 384.788	Negative charged surface: 118.941	Volume: 266.875
Hydrophobic surface: 446.204	Hydrophilic surface: 57.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.