MMsINC Database Search


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MMsINC code: MMs03219886

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

OC(=O)C(C#C\C=C\CNCc1c2c(ccc1)cccc2)(C)C

InChI:

InChI=1/C20H21NO2/c1-20(2,19(22)23)13-6-3-7-14-21-15-17-11-8-10-16-9-4-5-12-18(16)17/h3-5,7-12,21H,14-15H2,1-2H3,(H,22,23)/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3128 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.71862	SlogP: 3.86621	Reactive groups: 0

Topological Properties
Globularity: 0.0859891	Sterimol/B1: 3.54993	Sterimol/B2: 3.78451	Sterimol/B3: 4.46425
Sterimol/B4: 5.85621	Sterimol/L: 17.2433

Surface and Volume Properties
Accessible surface: 620.307	Positive charged surface: 373.253	Negative charged surface: 237.615	Volume: 322
Hydrophobic surface: 460.629	Hydrophilic surface: 159.678

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.