MMsINC Database Search


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MMsINC code: MMs01071512

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccccc1C)c1cc(ccc1)CC

InChI:

InChI=1/C23H22N4O2/c1-3-17-9-6-10-18(14-17)27-23(29)19-11-7-13-24-22(19)26(27)15-21(28)25-20-12-5-4-8-16(20)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)=146.862 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.39927	SlogP: 3.97289	Reactive groups: 0

Topological Properties
Globularity: 0.182514	Sterimol/B1: 2.83076	Sterimol/B2: 3.72987	Sterimol/B3: 5.85987
Sterimol/B4: 10.5718	Sterimol/L: 15.4656

Surface and Volume Properties
Accessible surface: 669.567	Positive charged surface: 418.846	Negative charged surface: 250.721	Volume: 375.75
Hydrophobic surface: 567.606	Hydrophilic surface: 101.961

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.