MMsINC Database Search


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

MMsINC code: MMs02653177

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=CC(=C2)C)c1NC(C)(C)C

InChI:

InChI=1/C20H25N3O2/c1-13-9-10-23-17(11-13)21-18(19(23)22-20(2,3)4)15-12-14(24-5)7-8-16(15)25-6/h7-12,22H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=335.567 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.53141	SlogP: 4.6653	Reactive groups: 0

Topological Properties
Globularity: 0.0412758	Sterimol/B1: 3.56508	Sterimol/B2: 3.57491	Sterimol/B3: 3.85133
Sterimol/B4: 8.77304	Sterimol/L: 15.4534

Surface and Volume Properties
Accessible surface: 596.566	Positive charged surface: 431.989	Negative charged surface: 164.577	Volume: 337.75
Hydrophobic surface: 524.661	Hydrophilic surface: 71.905

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