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MMsINC code: MMs01868221

Type: Neutral
Formula: C₂₄H₃₂N₂O₂

SMILES:

O(CC(O)CN(Cc1ccc(cc1)C)C(C)(C)C)c1c2c([nH]cc2C)ccc1

InChI:

InChI=1/C24H32N2O2/c1-17-9-11-19(12-10-17)14-26(24(3,4)5)15-20(27)16-28-22-8-6-7-21-23(22)18(2)13-25-21/h6-13,20,25,27H,14-16H2,1-5H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.074 kcal/mol

Physical Properties
Molecular Weight: 380.532 g/mol	logS: -4.80443	SlogP: 5.09154	Reactive groups: 0

Topological Properties
Globularity: 0.0601243	Sterimol/B1: 2.38148	Sterimol/B2: 3.91619	Sterimol/B3: 4.0776
Sterimol/B4: 8.86454	Sterimol/L: 18.5756

Surface and Volume Properties
Accessible surface: 676.002	Positive charged surface: 436.088	Negative charged surface: 234.727	Volume: 399.25
Hydrophobic surface: 555.844	Hydrophilic surface: 120.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01868222
IBS-ZINC02450149