MMsINC Database Search


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MMsINC code: MMs00416105

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1c(cc(nc1NCC(C)c1ccccc1)C)C

InChI:

InChI=1/C15H19N3/c1-11(14-7-5-4-6-8-14)10-16-15-17-12(2)9-13(3)18-15/h4-9,11H,10H2,1-3H3,(H,16,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7523 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -3.34386	SlogP: 3.30904	Reactive groups: 0

Topological Properties
Globularity: 0.0649762	Sterimol/B1: 1.969	Sterimol/B2: 3.51861	Sterimol/B3: 3.60947
Sterimol/B4: 7.14848	Sterimol/L: 15.4422

Surface and Volume Properties
Accessible surface: 520.777	Positive charged surface: 344.77	Negative charged surface: 176.008	Volume: 261.375
Hydrophobic surface: 460.314	Hydrophilic surface: 60.463

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

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Ions/Tautomers related molecules: no related molecules available.