MMsINC Database Search


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MMsINC code: MMs01190829

Type: Ionized
Formula: C₂₂H₂₄NO₂-

SMILES:

O=C([O-])CC(c1ccc(cc1)C(C)(C)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H25NO2/c1-22(2,3)16-11-9-15(10-12-16)18(13-21(24)25)19-14-23(4)20-8-6-5-7-17(19)20/h5-12,14,18H,13H2,1-4H3,(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4437 kcal/mol

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -5.40407	SlogP: 4.1069	Reactive groups: 0

Topological Properties
Globularity: 0.208985	Sterimol/B1: 3.17009	Sterimol/B2: 4.67016	Sterimol/B3: 4.73994
Sterimol/B4: 8.08181	Sterimol/L: 14.1628

Surface and Volume Properties
Accessible surface: 604.304	Positive charged surface: 370.835	Negative charged surface: 230.751	Volume: 351.375
Hydrophobic surface: 466.56	Hydrophilic surface: 137.744

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

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:

MMs01190828
COMGENEX-ZINC06710182