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MMsINC code: MMs00973561

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

o1nc(nc1CN(C(C)C)C(=O)CCC1CCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C21H29N3O2/c1-15(2)24(20(25)13-10-17-6-4-5-7-17)14-19-22-21(23-26-19)18-11-8-16(3)9-12-18/h8-9,11-12,15,17H,4-7,10,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2459 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -7.0354	SlogP: 5.01882	Reactive groups: 0

Topological Properties
Globularity: 0.0833837	Sterimol/B1: 2.97601	Sterimol/B2: 3.75642	Sterimol/B3: 4.08067
Sterimol/B4: 9.35588	Sterimol/L: 17.1719

Surface and Volume Properties
Accessible surface: 668.744	Positive charged surface: 456.136	Negative charged surface: 212.607	Volume: 369
Hydrophobic surface: 566.223	Hydrophilic surface: 102.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.