MMsINC Database Search


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MMsINC code: MMs02785616

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O(C)c1c(OC)cc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C=2)C)cc1OC

InChI:

InChI=1/C22H20N4O3/c1-13-9-20(24-14-10-18(27-2)21(29-4)19(11-14)28-3)26-17-8-6-5-7-16(17)25-22(26)15(13)12-23/h5-11,24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.4 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.24526	SlogP: 4.28328	Reactive groups: 0

Topological Properties
Globularity: 0.287537	Sterimol/B1: 2.36476	Sterimol/B2: 4.25683	Sterimol/B3: 6.05261
Sterimol/B4: 9.85728	Sterimol/L: 15.5295

Surface and Volume Properties
Accessible surface: 626.667	Positive charged surface: 440.787	Negative charged surface: 185.879	Volume: 370.125
Hydrophobic surface: 503.941	Hydrophilic surface: 122.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.