MMsINC Database Search


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MMsINC code: MMs01857649

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3C)CCCC)c1ccccc1C

InChI:

InChI=1/C23H24N4O/c1-4-5-13-27-22-19(14-17-11-8-10-16(3)20(17)24-22)21(26-27)25-23(28)18-12-7-6-9-15(18)2/h6-12,14H,4-5,13H2,1-3H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3514 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -7.34705	SlogP: 5.52014	Reactive groups: 0

Topological Properties
Globularity: 0.0330714	Sterimol/B1: 2.10174	Sterimol/B2: 2.38946	Sterimol/B3: 4.3787
Sterimol/B4: 12.0722	Sterimol/L: 17.4078

Surface and Volume Properties
Accessible surface: 676.724	Positive charged surface: 432.176	Negative charged surface: 234.045	Volume: 372
Hydrophobic surface: 601.619	Hydrophilic surface: 75.105

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.