MMsINC Database Search


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MMsINC code: MMs01982742

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(Nc1ccc(cc1)C)c1nc(Nc2ccc(cc2)C)c2c(n1)cccc2

InChI:

InChI=1/C23H20N4O/c1-15-7-11-17(12-8-15)24-21-19-5-3-4-6-20(19)26-22(27-21)23(28)25-18-13-9-16(2)10-14-18/h3-14H,1-2H3,(H,25,28)(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.959 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -6.81565	SlogP: 5.24254	Reactive groups: 0

Topological Properties
Globularity: 0.0238063	Sterimol/B1: 1.969	Sterimol/B2: 2.7443	Sterimol/B3: 2.83436
Sterimol/B4: 13.1686	Sterimol/L: 16.1001

Surface and Volume Properties
Accessible surface: 667.375	Positive charged surface: 386.699	Negative charged surface: 275.284	Volume: 362.5
Hydrophobic surface: 586.683	Hydrophilic surface: 80.692

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.