MMsINC Database Search


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

MMsINC code: MMs03027485

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1cccc(N)c1NCCc1cc(C)c(cc1)C

InChI:

InChI=1/C15H19N3/c1-11-5-6-13(10-12(11)2)7-9-18-15-14(16)4-3-8-17-15/h3-6,8,10H,7,9,16H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5406 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -2.73255	SlogP: 2.93521	Reactive groups: 0

Topological Properties
Globularity: 0.0835067	Sterimol/B1: 3.36831	Sterimol/B2: 4.1469	Sterimol/B3: 4.3207
Sterimol/B4: 4.87584	Sterimol/L: 15.8744

Surface and Volume Properties
Accessible surface: 511.562	Positive charged surface: 349.913	Negative charged surface: 161.649	Volume: 257
Hydrophobic surface: 430.928	Hydrophilic surface: 80.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.