MMsINC Database Search


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MMsINC code: MMs01058986

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(NC1CCCC1)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C21H24N4O/c1-2-19-24-18-8-5-13-22-21(18)25(19)17-11-9-15(10-12-17)14-20(26)23-16-6-3-4-7-16/h5,8-13,16H,2-4,6-7,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6636 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.85895	SlogP: 3.58414	Reactive groups: 0

Topological Properties
Globularity: 0.0522865	Sterimol/B1: 2.5574	Sterimol/B2: 3.40089	Sterimol/B3: 4.15875
Sterimol/B4: 9.02262	Sterimol/L: 18.4484

Surface and Volume Properties
Accessible surface: 653.465	Positive charged surface: 469.157	Negative charged surface: 184.308	Volume: 353.375
Hydrophobic surface: 564.06	Hydrophilic surface: 89.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.