MMsINC Database Search


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MMsINC code: MMs01861667

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CC(C)C)c1ccccc1C

InChI:

InChI=1/C23H24N4O/c1-14(2)13-27-22-19(12-17-11-15(3)9-10-20(17)24-22)21(26-27)25-23(28)18-8-6-5-7-16(18)4/h5-12,14H,13H2,1-4H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.903 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -7.34705	SlogP: 5.37604	Reactive groups: 0

Topological Properties
Globularity: 0.0261883	Sterimol/B1: 2.33303	Sterimol/B2: 3.20627	Sterimol/B3: 3.34273
Sterimol/B4: 11.4129	Sterimol/L: 17.1748

Surface and Volume Properties
Accessible surface: 670.034	Positive charged surface: 418.364	Negative charged surface: 239.294	Volume: 373.75
Hydrophobic surface: 582.131	Hydrophilic surface: 87.903

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.