MMsINC Database Search


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MMsINC code: MMs01006633

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1N=C(CC1C(=O)N1CCCc2c1cccc2)c1ccccc1OC

InChI:

InChI=1/C20H20N2O3/c1-24-18-11-5-3-9-15(18)16-13-19(25-21-16)20(23)22-12-6-8-14-7-2-4-10-17(14)22/h2-5,7,9-11,19H,6,8,12-13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.339 kcal/mol

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

Topological Properties
Globularity: 0.0482538	Sterimol/B1: 2.51642	Sterimol/B2: 3.48415	Sterimol/B3: 3.61974
Sterimol/B4: 6.95011	Sterimol/L: 16.7571

Surface and Volume Properties
Accessible surface: 580.015	Positive charged surface: 380.596	Negative charged surface: 199.419	Volume: 323.125
Hydrophobic surface: 509.767	Hydrophilic surface: 70.248

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.