MMsINC Database Search


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MMsINC code: MMs00312847

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)C=1NN=C(c2cc(ccc2N=1)C(C)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.12 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.17458	SlogP: 4.6475	Reactive groups: 0

Topological Properties
Globularity: 0.0741598	Sterimol/B1: 2.41349	Sterimol/B2: 2.49649	Sterimol/B3: 5.15147
Sterimol/B4: 9.75004	Sterimol/L: 18.042

Surface and Volume Properties
Accessible surface: 656.703	Positive charged surface: 453.478	Negative charged surface: 203.225	Volume: 370.125
Hydrophobic surface: 544.036	Hydrophilic surface: 112.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.