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MMsINC code: MMs01455713

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C(C)c1ccc(N2CCN(CC2)CC(=O)Nc2ccccc2C(C)C)cc1

InChI:

InChI=1/C23H29N3O2/c1-17(2)21-6-4-5-7-22(21)24-23(28)16-25-12-14-26(15-13-25)20-10-8-19(9-11-20)18(3)27/h4-11,17H,12-16H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.793 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -4.85863	SlogP: 3.7733	Reactive groups: 0

Topological Properties
Globularity: 0.0393786	Sterimol/B1: 2.7426	Sterimol/B2: 3.32353	Sterimol/B3: 4.77972
Sterimol/B4: 6.59171	Sterimol/L: 21.0687

Surface and Volume Properties
Accessible surface: 684.379	Positive charged surface: 462.594	Negative charged surface: 221.786	Volume: 387.625
Hydrophobic surface: 564.568	Hydrophilic surface: 119.811

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

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Ions/Tautomers related molecules

MMs01455714
ENAMINE-ZINC03458708