MMsINC Database Search


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MMsINC code: MMs00929101

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.552 kcal/mol

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

Topological Properties
Globularity: 0.0518089	Sterimol/B1: 2.71801	Sterimol/B2: 2.74325	Sterimol/B3: 4.72135
Sterimol/B4: 6.45841	Sterimol/L: 18.362

Surface and Volume Properties
Accessible surface: 585.239	Positive charged surface: 375.203	Negative charged surface: 210.036	Volume: 319.875
Hydrophobic surface: 503.456	Hydrophilic surface: 81.783

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.