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MMsINC code: MMs00415398

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O=C(C1CC[NH+](CC1)CC(=O)Nc1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C22H26N2O2/c1-16-7-9-18(10-8-16)22(26)19-11-13-24(14-12-19)15-21(25)23-20-6-4-3-5-17(20)2/h3-10,19H,11-15H2,1-2H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0753 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.50297	SlogP: 2.41974	Reactive groups: 0

Topological Properties
Globularity: 0.0648485	Sterimol/B1: 2.33043	Sterimol/B2: 3.23227	Sterimol/B3: 5.28254
Sterimol/B4: 6.38756	Sterimol/L: 20.5427

Surface and Volume Properties
Accessible surface: 663.83	Positive charged surface: 433.183	Negative charged surface: 230.647	Volume: 368.25
Hydrophobic surface: 587.899	Hydrophilic surface: 75.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00415397
ASINEX-ZINC04966641