MMsINC Database Search


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MMsINC code: MMs01011921

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(Nc1ncccc1C)c1nc(n2c1CCCCC2)-c1ccc(cc1)C

InChI:

InChI=1/C22H24N4O/c1-15-9-11-17(12-10-15)21-24-19(18-8-4-3-5-14-26(18)21)22(27)25-20-16(2)7-6-13-23-20/h6-7,9-13H,3-5,8,14H2,1-2H3,(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2971 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -5.32129	SlogP: 4.80701	Reactive groups: 0

Topological Properties
Globularity: 0.0294411	Sterimol/B1: 2.52172	Sterimol/B2: 2.87818	Sterimol/B3: 3.36117
Sterimol/B4: 10.1362	Sterimol/L: 17.5605

Surface and Volume Properties
Accessible surface: 644.376	Positive charged surface: 444.131	Negative charged surface: 200.246	Volume: 359.125
Hydrophobic surface: 592.372	Hydrophilic surface: 52.004

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.