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MMsINC code: MMs00918696

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ccc(cc1)C)c1ccccc1CC=C

InChI:

InChI=1/C23H30N2O2/c1-3-6-20-7-4-5-8-23(20)27-18-22(26)17-24-13-15-25(16-14-24)21-11-9-19(2)10-12-21/h3-5,7-12,22,26H,1,6,13-18H2,2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.571 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -4.63328	SlogP: 3.28539	Reactive groups: 0

Topological Properties
Globularity: 0.0280924	Sterimol/B1: 3.07188	Sterimol/B2: 3.73108	Sterimol/B3: 4.67531
Sterimol/B4: 5.98635	Sterimol/L: 21.303

Surface and Volume Properties
Accessible surface: 704.598	Positive charged surface: 481.63	Negative charged surface: 222.968	Volume: 387.875
Hydrophobic surface: 602.469	Hydrophilic surface: 102.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00918697
CHEMDIV-ZINC03904378