MMsINC Database Search


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MMsINC code: MMs02378289

Type: Ionized
Formula: C₁₉H₂₄NO₂-

SMILES:

O=C([O-])CC1(CCCc2c1[nH]c1c2cccc1CCC)CC

InChI:

InChI=1/C19H25NO2/c1-3-7-13-8-5-9-14-15-10-6-11-19(4-2,12-16(21)22)18(15)20-17(13)14/h5,8-9,20H,3-4,6-7,10-12H2,1-2H3,(H,21,22)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0191 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -4.68426	SlogP: 3.24444	Reactive groups: 0

Topological Properties
Globularity: 0.131315	Sterimol/B1: 2.50256	Sterimol/B2: 3.66881	Sterimol/B3: 4.70944
Sterimol/B4: 8.10642	Sterimol/L: 13.1372

Surface and Volume Properties
Accessible surface: 541.685	Positive charged surface: 347.669	Negative charged surface: 188.266	Volume: 311.5
Hydrophobic surface: 421.24	Hydrophilic surface: 120.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02378288
NCID-ZINC02027947