MMsINC Database Search


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MMsINC code: MMs01071517

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O(C)c1ccccc1NC(=O)CN1N(C(=O)c2cccnc12)c1cc(ccc1)CC

InChI:

InChI=1/C23H22N4O3/c1-3-16-8-6-9-17(14-16)27-23(29)18-10-7-13-24-22(18)26(27)15-21(28)25-19-11-4-5-12-20(19)30-2/h4-14H,3,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.768 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -5.28918	SlogP: 3.67307	Reactive groups: 0

Topological Properties
Globularity: 0.168339	Sterimol/B1: 2.36181	Sterimol/B2: 3.40282	Sterimol/B3: 5.85318
Sterimol/B4: 11.5029	Sterimol/L: 14.8663

Surface and Volume Properties
Accessible surface: 692.813	Positive charged surface: 464.263	Negative charged surface: 228.55	Volume: 384.375
Hydrophobic surface: 579.54	Hydrophilic surface: 113.273

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.