MMsINC Database Search


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MMsINC code: MMs02610203

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O1CCOC12CCN(CC2)c1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C

InChI:

InChI=1/C23H24N4O2/c1-17-25-21(20-13-19(15-24-16-20)18-5-3-2-4-6-18)14-22(26-17)27-9-7-23(8-10-27)28-11-12-29-23/h2-6,13-16H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.198 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.12458	SlogP: 3.85732	Reactive groups: 0

Topological Properties
Globularity: 0.0269446	Sterimol/B1: 2.04888	Sterimol/B2: 3.73537	Sterimol/B3: 3.93107
Sterimol/B4: 8.51418	Sterimol/L: 20.6843

Surface and Volume Properties
Accessible surface: 669.589	Positive charged surface: 466.705	Negative charged surface: 186.672	Volume: 376.875
Hydrophobic surface: 597.298	Hydrophilic surface: 72.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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.