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MMsINC code: MMs02201473

Type: Ionized
Formula: C₂₂H₃₁N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)CC[NH+](CCC(=O)NCCc1ccccc1)C

InChI:

InChI=1/C22H30N2O3/c1-24(15-12-19-9-10-20(26-2)21(17-19)27-3)16-13-22(25)23-14-11-18-7-5-4-6-8-18/h4-10,17H,11-16H2,1-3H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8743 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -3.27803	SlogP: 1.50994	Reactive groups: 0

Topological Properties
Globularity: 0.0355768	Sterimol/B1: 1.969	Sterimol/B2: 2.84375	Sterimol/B3: 5.0241
Sterimol/B4: 9.05663	Sterimol/L: 23.509

Surface and Volume Properties
Accessible surface: 747.53	Positive charged surface: 566.787	Negative charged surface: 180.743	Volume: 397
Hydrophobic surface: 649.622	Hydrophilic surface: 97.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02201472
NANOSIN-ZINC02024745