MMsINC Database Search


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MMsINC code: MMs00929099

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1N=C(CC1C(=O)N1CCCc2c1cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O3/c1-24-16-10-8-14(9-11-16)17-13-19(25-21-17)20(23)22-12-4-6-15-5-2-3-7-18(15)22/h2-3,5,7-11,19H,4,6,12-13H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.675 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.27456	SlogP: 3.16757	Reactive groups: 0

Topological Properties
Globularity: 0.143702	Sterimol/B1: 2.3387	Sterimol/B2: 3.71947	Sterimol/B3: 5.6753
Sterimol/B4: 6.20695	Sterimol/L: 16.446

Surface and Volume Properties
Accessible surface: 583.67	Positive charged surface: 376.675	Negative charged surface: 206.995	Volume: 324.125
Hydrophobic surface: 507.291	Hydrophilic surface: 76.379

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