MMsINC Database Search


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MMsINC code: MMs02612663

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1ccc(-n2ncc(c2)-c2ccncc2)cc1

InChI:

InChI=1/C23H20N4O2/c1-29-22-5-3-2-4-19(22)14-25-23(28)18-6-8-21(9-7-18)27-16-20(15-26-27)17-10-12-24-13-11-17/h2-13,15-16H,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1216 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.67144	SlogP: 4.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0528294	Sterimol/B1: 2.42894	Sterimol/B2: 4.21093	Sterimol/B3: 6.88653
Sterimol/B4: 7.30406	Sterimol/L: 19.8457

Surface and Volume Properties
Accessible surface: 684.522	Positive charged surface: 433.652	Negative charged surface: 250.87	Volume: 376
Hydrophobic surface: 592.959	Hydrophilic surface: 91.563

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.