MMsINC Database Search


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MMsINC code: MMs01013435

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

OC(=O)c1cnn(c1-n1cccc1CNCc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C23H22N4O2/c1-17-9-11-18(12-10-17)14-24-15-20-8-5-13-26(20)22-21(23(28)29)16-25-27(22)19-6-3-2-4-7-19/h2-13,16,24H,14-15H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1832 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.11578	SlogP: 4.49222	Reactive groups: 0

Topological Properties
Globularity: 0.153861	Sterimol/B1: 4.73279	Sterimol/B2: 4.75236	Sterimol/B3: 5.12507
Sterimol/B4: 5.43992	Sterimol/L: 17.6875

Surface and Volume Properties
Accessible surface: 656.23	Positive charged surface: 398.222	Negative charged surface: 258.008	Volume: 379.75
Hydrophobic surface: 550.472	Hydrophilic surface: 105.758

Pharmacophoric Properties
Hydrogen bond donors: 3	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.