MMsINC Database Search


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MMsINC code: MMs00964226

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)Nc1ccccc1CC

InChI:

InChI=1/C24H22N4O/c1-2-18-9-3-5-11-21(18)27-23-14-20(19-10-4-6-12-22(19)28-23)24(29)26-16-17-8-7-13-25-15-17/h3-15H,2,16H2,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.717 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -5.23658	SlogP: 5.13217	Reactive groups: 0

Topological Properties
Globularity: 0.0423878	Sterimol/B1: 2.27327	Sterimol/B2: 3.54871	Sterimol/B3: 3.69031
Sterimol/B4: 11.8707	Sterimol/L: 16.9014

Surface and Volume Properties
Accessible surface: 678.424	Positive charged surface: 423.416	Negative charged surface: 249.439	Volume: 380
Hydrophobic surface: 578.663	Hydrophilic surface: 99.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.