MMsINC Database Search


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MMsINC code: MMs00805202

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

Oc1c2ncccc2ccc1C(Nc1ncccn1)c1cc(ccc1C)C

InChI:

InChI=1/C22H20N4O/c1-14-6-7-15(2)18(13-14)20(26-22-24-11-4-12-25-22)17-9-8-16-5-3-10-23-19(16)21(17)27/h3-13,20,27H,1-2H3,(H,24,25,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7389 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.39617	SlogP: 4.64424	Reactive groups: 0

Topological Properties
Globularity: 0.197087	Sterimol/B1: 2.39956	Sterimol/B2: 2.64421	Sterimol/B3: 6.97997
Sterimol/B4: 8.69253	Sterimol/L: 15.0661

Surface and Volume Properties
Accessible surface: 613.681	Positive charged surface: 417.474	Negative charged surface: 191.439	Volume: 350.375
Hydrophobic surface: 529.148	Hydrophilic surface: 84.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.