MMsINC Database Search


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MMsINC code: MMs02609184

Type: Neutral
Formula: C₂₀H₁₉N₃

SMILES:

n1cc(cnc1N1CCc2c(C1)cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C20H19N3/c1-15-6-8-17(9-7-15)19-12-21-20(22-13-19)23-11-10-16-4-2-3-5-18(16)14-23/h2-9,12-13H,10-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.944 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -5.66896	SlogP: 4.28109	Reactive groups: 0

Topological Properties
Globularity: 0.0164004	Sterimol/B1: 2.53361	Sterimol/B2: 3.35653	Sterimol/B3: 3.94309
Sterimol/B4: 4.33026	Sterimol/L: 19.2173

Surface and Volume Properties
Accessible surface: 571.042	Positive charged surface: 368.07	Negative charged surface: 192.069	Volume: 309.75
Hydrophobic surface: 540.8	Hydrophilic surface: 30.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.