MMsINC Database Search


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MMsINC code: MMs01138159

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NCc1ccncc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H22N4O2/c1-17-3-7-20(8-4-17)28-23(24(29)26-16-18-11-13-25-14-12-18)15-22(27-28)19-5-9-21(30-2)10-6-19/h3-15H,16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7022 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.26708	SlogP: 4.44772	Reactive groups: 0

Topological Properties
Globularity: 0.0482969	Sterimol/B1: 2.25412	Sterimol/B2: 3.51636	Sterimol/B3: 3.7882
Sterimol/B4: 13.7011	Sterimol/L: 17.8871

Surface and Volume Properties
Accessible surface: 719.247	Positive charged surface: 475.108	Negative charged surface: 244.139	Volume: 392.5
Hydrophobic surface: 637.709	Hydrophilic surface: 81.538

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.