MMsINC Database Search


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MMsINC code: MMs03383168

Type: Neutral
Formula: C₂₂H₁₈N₄O₃

SMILES:

o1cccc1CNC(=O)COc1ccc(cc1)-c1nc(ccn1)-c1ncccc1

InChI:

InChI=1/C22H18N4O3/c27-21(25-14-18-4-3-13-28-18)15-29-17-8-6-16(7-9-17)22-24-12-10-20(26-22)19-5-1-2-11-23-19/h1-13H,14-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9336 kcal/mol

Physical Properties
Molecular Weight: 386.411 g/mol	logS: -5.82166	SlogP: 3.7602	Reactive groups: 0

Topological Properties
Globularity: 0.00944712	Sterimol/B1: 2.55093	Sterimol/B2: 3.00122	Sterimol/B3: 3.49376
Sterimol/B4: 9.09282	Sterimol/L: 21.1134

Surface and Volume Properties
Accessible surface: 694.629	Positive charged surface: 413.487	Negative charged surface: 275.606	Volume: 367.625
Hydrophobic surface: 576.184	Hydrophilic surface: 118.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.