MMsINC Database Search


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MMsINC code: MMs01071513

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccc(cc1)C)c1cc(ccc1)CC

InChI:

InChI=1/C23H22N4O2/c1-3-17-6-4-7-19(14-17)27-23(29)20-8-5-13-24-22(20)26(27)15-21(28)25-18-11-9-16(2)10-12-18/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)=143.324 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.71272	SlogP: 3.97289	Reactive groups: 0

Topological Properties
Globularity: 0.162058	Sterimol/B1: 2.40442	Sterimol/B2: 2.52168	Sterimol/B3: 6.26341
Sterimol/B4: 11.2818	Sterimol/L: 15.9785

Surface and Volume Properties
Accessible surface: 683.639	Positive charged surface: 428.544	Negative charged surface: 255.096	Volume: 379.25
Hydrophobic surface: 571.95	Hydrophilic surface: 111.689

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.