MMsINC Database Search


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MMsINC code: MMs02598978

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O(c1cc(nc2c1cc(cc2)C(=O)[O-])C)c1cc(N(CC)CC)ccc1

InChI:

InChI=1/C21H22N2O3/c1-4-23(5-2)16-7-6-8-17(13-16)26-20-11-14(3)22-19-10-9-15(21(24)25)12-18(19)20/h6-13H,4-5H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3077 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -4.8812	SlogP: 3.54522	Reactive groups: 0

Topological Properties
Globularity: 0.108162	Sterimol/B1: 4.67342	Sterimol/B2: 4.75386	Sterimol/B3: 4.87705
Sterimol/B4: 7.07658	Sterimol/L: 16.7371

Surface and Volume Properties
Accessible surface: 630.759	Positive charged surface: 379.052	Negative charged surface: 247.798	Volume: 349
Hydrophobic surface: 471.119	Hydrophilic surface: 159.64

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

search links for this molecule:

Parent related molecule:

MMs02598977
OTAVA-ZINC05510922