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MMsINC code: MMs03210131

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1cc(N(C)C)ccc1

InChI:

InChI=1/C23H30N2O2/c1-23(2,3)24-16-21(26)17-27-22-12-7-6-10-19(22)14-13-18-9-8-11-20(15-18)25(4)5/h6-12,15,21,24,26H,16-17H2,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.984 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -4.5784	SlogP: 3.28021	Reactive groups: 0

Topological Properties
Globularity: 0.0330196	Sterimol/B1: 2.37381	Sterimol/B2: 4.86689	Sterimol/B3: 5.3197
Sterimol/B4: 9.61002	Sterimol/L: 17.4763

Surface and Volume Properties
Accessible surface: 717.479	Positive charged surface: 492.739	Negative charged surface: 224.74	Volume: 396.25
Hydrophobic surface: 611.768	Hydrophilic surface: 105.711

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03210132
PUBCHEM-ZINC05138140