MMsINC Database Search


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MMsINC code: MMs03212362

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C(C1CCC(CC1)C(=O)[O-])c1cc2c(cc(N(C)C)cc2)cc1

InChI:

InChI=1/C20H23NO3/c1-21(2)18-10-9-15-11-17(8-7-16(15)12-18)19(22)13-3-5-14(6-4-13)20(23)24/h7-14H,3-6H2,1-2H3,(H,23,24)/p-1/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1065 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -4.22025	SlogP: 2.6448	Reactive groups: 0

Topological Properties
Globularity: 0.0285345	Sterimol/B1: 3.23344	Sterimol/B2: 3.41704	Sterimol/B3: 4.05726
Sterimol/B4: 4.38072	Sterimol/L: 18.9221

Surface and Volume Properties
Accessible surface: 587.5	Positive charged surface: 385.191	Negative charged surface: 191.238	Volume: 325.375
Hydrophobic surface: 475.616	Hydrophilic surface: 111.884

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

MMs03212361
PUBCHEM-ZINC05140637