MMsINC Database Search


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MMsINC code: MMs01655351

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C20H20N2O2/c1-3-14(2)15-8-10-16(11-9-15)19(23)12-22-13-21-18-7-5-4-6-17(18)20(22)24/h4-11,13-14H,3,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.167 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -6.10057	SlogP: 4.1986	Reactive groups: 0

Topological Properties
Globularity: 0.0395473	Sterimol/B1: 2.88765	Sterimol/B2: 2.96718	Sterimol/B3: 4.29408
Sterimol/B4: 5.33055	Sterimol/L: 19.2759

Surface and Volume Properties
Accessible surface: 587.945	Positive charged surface: 358.937	Negative charged surface: 229.008	Volume: 319.5
Hydrophobic surface: 448.886	Hydrophilic surface: 139.059

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.