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MMsINC code: MMs03154145

Type: Neutral
Formula: C₂₀H₂₃N₃

SMILES:

[nH]1ncc(CNC(C)c2ccccc2)c1-c1cc(C)c(cc1)C

InChI:

InChI=1/C20H23N3/c1-14-9-10-18(11-15(14)2)20-19(13-22-23-20)12-21-16(3)17-7-5-4-6-8-17/h4-11,13,16,21H,12H2,1-3H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5252 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -4.99955	SlogP: 4.90624	Reactive groups: 0

Topological Properties
Globularity: 0.193518	Sterimol/B1: 2.143	Sterimol/B2: 3.1655	Sterimol/B3: 5.32926
Sterimol/B4: 8.8452	Sterimol/L: 14.8695

Surface and Volume Properties
Accessible surface: 582.362	Positive charged surface: 368.297	Negative charged surface: 214.065	Volume: 323.75
Hydrophobic surface: 494.285	Hydrophilic surface: 88.077

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03154146
PUBCHEM-ZINC04678986