MMsINC Database Search


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MMsINC code: MMs01313094

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O1CCN(CC1)C(=O)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C24H22N4O2/c1-17-22-20(24(29)27-12-14-30-15-13-27)16-21(18-8-4-2-5-9-18)25-23(22)28(26-17)19-10-6-3-7-11-19/h2-11,16H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.506 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -6.40458	SlogP: 3.86832	Reactive groups: 0

Topological Properties
Globularity: 0.0804451	Sterimol/B1: 2.46969	Sterimol/B2: 2.83272	Sterimol/B3: 5.32207
Sterimol/B4: 11.5887	Sterimol/L: 16.6114

Surface and Volume Properties
Accessible surface: 650.811	Positive charged surface: 399.398	Negative charged surface: 242.83	Volume: 384.125
Hydrophobic surface: 595.569	Hydrophilic surface: 55.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.