MMsINC Database Search


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MMsINC code: MMs02153717

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(Cc2ccc(cc2)CC)C(=O)N(c2nc[nH]c12)c1ccccc1C

InChI:

InChI=1/C21H20N4O2/c1-3-15-8-10-16(11-9-15)12-24-20(26)18-19(23-13-22-18)25(21(24)27)17-7-5-4-6-14(17)2/h4-11,13H,3,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7266 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -5.53569	SlogP: 4.46099	Reactive groups: 0

Topological Properties
Globularity: 0.124615	Sterimol/B1: 3.81139	Sterimol/B2: 3.8771	Sterimol/B3: 4.55107
Sterimol/B4: 7.00432	Sterimol/L: 16.1592

Surface and Volume Properties
Accessible surface: 606.168	Positive charged surface: 389.688	Negative charged surface: 216.48	Volume: 347.25
Hydrophobic surface: 482.548	Hydrophilic surface: 123.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.