MMsINC Database Search


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MMsINC code: MMs01020257

Type: Neutral
Formula: C₂₃H₂₈N₄O

SMILES:

O=C(NC1CCCC1)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C23H28N4O/c1-15-20(13-14-21(28)25-19-11-7-8-12-19)17(3)27-23(24-15)22(16(2)26-27)18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6633 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -4.85845	SlogP: 5.03452	Reactive groups: 0

Topological Properties
Globularity: 0.0595566	Sterimol/B1: 2.17396	Sterimol/B2: 2.50382	Sterimol/B3: 5.54883
Sterimol/B4: 7.68097	Sterimol/L: 19.8826

Surface and Volume Properties
Accessible surface: 698.711	Positive charged surface: 453.556	Negative charged surface: 245.155	Volume: 388.5
Hydrophobic surface: 635.936	Hydrophilic surface: 62.775

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.