MMsINC Database Search


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MMsINC code: MMs01226818

Type: Ionized
Formula: C₁₈H₂₀NO₂-

SMILES:

O=C([O-])c1c2CC(CCc2nc2c1cccc2)C(C)(C)C

InChI:

InChI=1/C18H21NO2/c1-18(2,3)11-8-9-15-13(10-11)16(17(20)21)12-6-4-5-7-14(12)19-15/h4-7,11H,8-10H2,1-3H3,(H,20,21)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0925 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -5.35296	SlogP: 2.74924	Reactive groups: 0

Topological Properties
Globularity: 0.0625546	Sterimol/B1: 2.62231	Sterimol/B2: 3.80665	Sterimol/B3: 4.13148
Sterimol/B4: 5.76059	Sterimol/L: 14.9447

Surface and Volume Properties
Accessible surface: 506.937	Positive charged surface: 294.401	Negative charged surface: 207.129	Volume: 284.75
Hydrophobic surface: 373.315	Hydrophilic surface: 133.622

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01226817
ENAMINE-ZINC00205022