MMsINC Database Search


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MMsINC code: MMs02008209

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)c1cc(cc(c1)C)C

InChI:

InChI=1/C22H20N4O/c1-14-9-15(2)11-18(10-14)21(27)24-19-12-17(6-5-16(19)3)20-13-26-8-4-7-23-22(26)25-20/h4-13H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.144 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -6.53658	SlogP: 4.91426	Reactive groups: 0

Topological Properties
Globularity: 0.0188887	Sterimol/B1: 2.32091	Sterimol/B2: 2.88318	Sterimol/B3: 3.58113
Sterimol/B4: 9.86598	Sterimol/L: 18.3019

Surface and Volume Properties
Accessible surface: 646.398	Positive charged surface: 382.957	Negative charged surface: 263.441	Volume: 351.875
Hydrophobic surface: 528.645	Hydrophilic surface: 117.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.