MMsINC Database Search


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MMsINC code: MMs00865970

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3NC(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C23H24N4O/c1-4-28-19-12-10-18(11-13-19)27-14-20(17-8-6-5-7-9-17)21-22(26-16(2)3)24-15-25-23(21)27/h5-16H,4H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4815 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -7.09868	SlogP: 5.3065	Reactive groups: 0

Topological Properties
Globularity: 0.0417816	Sterimol/B1: 3.32051	Sterimol/B2: 3.75477	Sterimol/B3: 5.3215
Sterimol/B4: 6.38978	Sterimol/L: 18.737

Surface and Volume Properties
Accessible surface: 670.954	Positive charged surface: 444.403	Negative charged surface: 221.894	Volume: 378.125
Hydrophobic surface: 541.328	Hydrophilic surface: 129.626

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.