MMsINC Database Search


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MMsINC code: MMs01176256

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1c2c(OCC1C(=O)N(Cc1n(c3c(c1)cccc3)C)C)cccc2

InChI:

InChI=1/C20H20N2O3/c1-21(12-15-11-14-7-3-4-8-16(14)22(15)2)20(23)19-13-24-17-9-5-6-10-18(17)25-19/h3-11,19H,12-13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5063 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.80579	SlogP: 3.6023	Reactive groups: 0

Topological Properties
Globularity: 0.109076	Sterimol/B1: 2.80829	Sterimol/B2: 3.51239	Sterimol/B3: 4.87336
Sterimol/B4: 7.40382	Sterimol/L: 16.6051

Surface and Volume Properties
Accessible surface: 582.835	Positive charged surface: 378.552	Negative charged surface: 199.16	Volume: 325.25
Hydrophobic surface: 529.147	Hydrophilic surface: 53.688

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.