MMsINC Database Search


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MMsINC code: MMs00867839

Type: Ionized
Formula: C₂₂H₂₈NO₃+

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2C[NH+](CCCC)CCCC

InChI:

InChI=1/C22H27NO3/c1-3-5-13-23(14-6-4-2)15-19-20(24)12-11-17-16-9-7-8-10-18(16)22(25)26-21(17)19/h7-12,24H,3-6,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.626 kcal/mol

Physical Properties
Molecular Weight: 354.47 g/mol	logS: -6.26507	SlogP: 3.8433	Reactive groups: 0

Topological Properties
Globularity: 0.384481	Sterimol/B1: 2.01386	Sterimol/B2: 5.35759	Sterimol/B3: 5.54382
Sterimol/B4: 10.0453	Sterimol/L: 14.4429

Surface and Volume Properties
Accessible surface: 650.233	Positive charged surface: 433.914	Negative charged surface: 203.811	Volume: 372
Hydrophobic surface: 523.241	Hydrophilic surface: 126.992

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:

MMs00867838
CHEMDIV-ZINC01771010