MMsINC Database Search


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MMsINC code: MMs02008249

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)C(CC)c1ccccc1

InChI:

InChI=1/C23H22N4O/c1-3-19(17-8-5-4-6-9-17)22(28)25-20-14-18(11-10-16(20)2)21-15-27-13-7-12-24-23(27)26-21/h4-15,19H,3H2,1-2H3,(H,25,28)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.395 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.3672	SlogP: 5.17742	Reactive groups: 0

Topological Properties
Globularity: 0.0415747	Sterimol/B1: 3.40772	Sterimol/B2: 4.25686	Sterimol/B3: 6.09375
Sterimol/B4: 7.16328	Sterimol/L: 17.2083

Surface and Volume Properties
Accessible surface: 663.058	Positive charged surface: 398.694	Negative charged surface: 264.365	Volume: 370.25
Hydrophobic surface: 529.804	Hydrophilic surface: 133.254

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.