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MMsINC code: MMs00713100

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H29N3O2/c1-17(2)18-6-8-20(9-7-18)26-16-19(25)15-23-11-13-24(14-12-23)21-5-3-4-10-22-21/h3-10,17,19,25H,11-16H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.048 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -3.55868	SlogP: 2.7669	Reactive groups: 0

Topological Properties
Globularity: 0.029422	Sterimol/B1: 3.30215	Sterimol/B2: 3.39015	Sterimol/B3: 4.00272
Sterimol/B4: 4.94552	Sterimol/L: 22.3997

Surface and Volume Properties
Accessible surface: 679.229	Positive charged surface: 500.582	Negative charged surface: 178.647	Volume: 367.625
Hydrophobic surface: 566.93	Hydrophilic surface: 112.299

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

MMs00713101
CHEMBRIDGE-ZINC02674797