MMsINC Database Search


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MMsINC code: MMs02008186

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)C(CC)c1ccccc1

InChI:

InChI=1/C22H20N4O/c1-2-19(16-8-4-3-5-9-16)21(27)24-18-11-6-10-17(14-18)20-15-26-13-7-12-23-22(26)25-20/h3-15,19H,2H2,1H3,(H,24,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.171 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -6.20673	SlogP: 4.869	Reactive groups: 0

Topological Properties
Globularity: 0.0428418	Sterimol/B1: 3.10845	Sterimol/B2: 4.66238	Sterimol/B3: 5.32346
Sterimol/B4: 7.13146	Sterimol/L: 17.2047

Surface and Volume Properties
Accessible surface: 631.002	Positive charged surface: 382.688	Negative charged surface: 248.313	Volume: 351.875
Hydrophobic surface: 497.126	Hydrophilic surface: 133.876

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