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MMsINC code: MMs01126681

Type: Neutral
Formula: C₂₄H₃₂N₂O

SMILES:

O=C(N1CCCC1)C(NCc1ccc(cc1)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C24H32N2O/c1-24(2,3)21-13-11-20(12-14-21)18-25-22(17-19-9-5-4-6-10-19)23(27)26-15-7-8-16-26/h4-6,9-14,22,25H,7-8,15-18H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.29 kcal/mol

Physical Properties
Molecular Weight: 364.533 g/mol	logS: -5.59329	SlogP: 4.57377	Reactive groups: 0

Topological Properties
Globularity: 0.0577566	Sterimol/B1: 2.12482	Sterimol/B2: 4.75259	Sterimol/B3: 5.12348
Sterimol/B4: 7.93181	Sterimol/L: 17.2036

Surface and Volume Properties
Accessible surface: 679.344	Positive charged surface: 457.265	Negative charged surface: 222.079	Volume: 394.875
Hydrophobic surface: 598.002	Hydrophilic surface: 81.342

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

MMs01126682
COMGENEX-ZINC00741857