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MMsINC code: MMs01285124

Type: Neutral
Formula: C₂₂H₃₁N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccccc1C(C)(C)C

InChI:

InChI=1/C22H31N3O2/c1-22(2,3)19-8-4-5-9-20(19)27-17-18(26)16-24-12-14-25(15-13-24)21-10-6-7-11-23-21/h4-11,18,26H,12-17H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.37 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -3.76045	SlogP: 2.941	Reactive groups: 0

Topological Properties
Globularity: 0.0339527	Sterimol/B1: 2.56351	Sterimol/B2: 3.58248	Sterimol/B3: 3.6137
Sterimol/B4: 7.44898	Sterimol/L: 19.8865

Surface and Volume Properties
Accessible surface: 676.657	Positive charged surface: 489.271	Negative charged surface: 187.386	Volume: 385.875
Hydrophobic surface: 566.027	Hydrophilic surface: 110.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01285125
ENAMINE-ZINC02674806