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MMsINC code: MMs00818564

Type: Ionized
Formula: C₂₃H₃₃N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)CC([NH+]1CCN(CC1)c1cccc(C)c1C)C

InChI:

InChI=1/C23H32N2O2/c1-17-7-6-8-21(19(17)3)25-13-11-24(12-14-25)18(2)15-20-9-10-22(26-4)23(16-20)27-5/h6-10,16,18H,11-15H2,1-5H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.316 kcal/mol

Physical Properties
Molecular Weight: 369.529 g/mol	logS: -4.22636	SlogP: 2.65671	Reactive groups: 0

Topological Properties
Globularity: 0.113555	Sterimol/B1: 3.71399	Sterimol/B2: 4.85068	Sterimol/B3: 5.87537
Sterimol/B4: 6.35051	Sterimol/L: 17.4598

Surface and Volume Properties
Accessible surface: 678.017	Positive charged surface: 524.826	Negative charged surface: 153.191	Volume: 398.5
Hydrophobic surface: 626.279	Hydrophilic surface: 51.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00818563
CHEMBRIDGE-ZINC04981256