MMsINC Database Search


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MMsINC code: MMs00887655

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC[NH+](CC1)CCCc1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-25-20-11-5-10-19(17-20)21(24)23-15-13-22(14-16-23)12-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-11,17H,6,9,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9214 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.52888	SlogP: 1.66867	Reactive groups: 0

Topological Properties
Globularity: 0.064045	Sterimol/B1: 2.17967	Sterimol/B2: 2.67722	Sterimol/B3: 5.17394
Sterimol/B4: 8.43965	Sterimol/L: 18.1651

Surface and Volume Properties
Accessible surface: 658.636	Positive charged surface: 475.476	Negative charged surface: 183.16	Volume: 360
Hydrophobic surface: 593.948	Hydrophilic surface: 64.688

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00887654
CHEMDIV-ZINC02760562