MMsINC Database Search


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MMsINC code: MMs00967478

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O(C)c1ccc(N2N=C(c3c(n(c4c3cccc4)C)C2=O)C(=O)NC2CC2)cc1

InChI:

InChI=1/C22H20N4O3/c1-25-17-6-4-3-5-16(17)18-19(21(27)23-13-7-8-13)24-26(22(28)20(18)25)14-9-11-15(29-2)12-10-14/h3-6,9-13H,7-8H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.768 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.02148	SlogP: 3.1892	Reactive groups: 0

Topological Properties
Globularity: 0.0370836	Sterimol/B1: 2.11618	Sterimol/B2: 3.1457	Sterimol/B3: 3.22514
Sterimol/B4: 12.0741	Sterimol/L: 17.7347

Surface and Volume Properties
Accessible surface: 657.639	Positive charged surface: 425.857	Negative charged surface: 226.622	Volume: 365.75
Hydrophobic surface: 533.299	Hydrophilic surface: 124.34

Pharmacophoric Properties
Hydrogen bond donors: 1	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.