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MMsINC code: MMs01332064

Type: Tautomer
Formula: C₂₂H₂₉N₃O₃

SMILES:

O1c2c(CC1(C)C)cccc2OCC(O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H29N3O3/c1-22(2)14-17-6-5-7-19(21(17)28-22)27-16-18(26)15-24-10-12-25(13-11-24)20-8-3-4-9-23-20/h3-9,18,26H,10-16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.359 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -2.94299	SlogP: 2.35697	Reactive groups: 0

Topological Properties
Globularity: 0.0373689	Sterimol/B1: 2.25223	Sterimol/B2: 3.03584	Sterimol/B3: 4.11284
Sterimol/B4: 8.40733	Sterimol/L: 20.4258

Surface and Volume Properties
Accessible surface: 696.974	Positive charged surface: 515.732	Negative charged surface: 181.242	Volume: 384.25
Hydrophobic surface: 580.584	Hydrophilic surface: 116.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01332063
ENAMINE-ZINC03253422