MMsINC Database Search


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MMsINC code: MMs03884379

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1cc(N)ccc1Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C15H19N3/c1-3-11(2)12-4-7-14(8-5-12)18-15-9-6-13(16)10-17-15/h4-11H,3,16H2,1-2H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5241 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -3.79878	SlogP: 3.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0467283	Sterimol/B1: 2.46941	Sterimol/B2: 3.63916	Sterimol/B3: 4.44142
Sterimol/B4: 5.07233	Sterimol/L: 15.7764

Surface and Volume Properties
Accessible surface: 507.005	Positive charged surface: 352.466	Negative charged surface: 154.54	Volume: 257.125
Hydrophobic surface: 371.46	Hydrophilic surface: 135.545

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