MMsINC Database Search


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MMsINC code: MMs01750709

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1cccc1C(=O)NC1CC(Cc2n(nc(c12)C)-c1ccccc1)(C)C

InChI:

InChI=1/C21H23N3O2/c1-14-19-16(22-20(25)18-10-7-11-26-18)12-21(2,3)13-17(19)24(23-14)15-8-5-4-6-9-15/h4-11,16H,12-13H2,1-3H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2261 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.28855	SlogP: 4.31269	Reactive groups: 0

Topological Properties
Globularity: 0.0879455	Sterimol/B1: 2.355	Sterimol/B2: 2.50098	Sterimol/B3: 4.83779
Sterimol/B4: 8.45447	Sterimol/L: 18.0565

Surface and Volume Properties
Accessible surface: 608.129	Positive charged surface: 349.591	Negative charged surface: 258.537	Volume: 345.75
Hydrophobic surface: 519.852	Hydrophilic surface: 88.277

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.