MMsINC Database Search


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

MMsINC code: MMs01048313

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

o1nc(c2cc(ccc12)C)CNC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H21N5O2/c1-14-5-6-17-15(12-14)16(22-26-17)13-21-19(25)24-10-8-23(9-11-24)18-4-2-3-7-20-18/h2-7,12H,8-11,13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1495 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -3.30982	SlogP: 2.82942	Reactive groups: 0

Topological Properties
Globularity: 0.0720443	Sterimol/B1: 2.27483	Sterimol/B2: 2.44993	Sterimol/B3: 5.0069
Sterimol/B4: 7.87189	Sterimol/L: 17.0967

Surface and Volume Properties
Accessible surface: 628.439	Positive charged surface: 422.585	Negative charged surface: 201.206	Volume: 334.5
Hydrophobic surface: 535.863	Hydrophilic surface: 92.576

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.