MMsINC Database Search


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MMsINC code: MMs01857371

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3)C(CC)C

InChI:

InChI=1/C23H24N4O2/c1-3-15(2)29-23(28)19-20-22(26-18-12-8-7-11-17(18)25-20)27(21(19)24)14-13-16-9-5-4-6-10-16/h4-12,15H,3,13-14,24H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9239 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.64584	SlogP: 4.63107	Reactive groups: 0

Topological Properties
Globularity: 0.0515279	Sterimol/B1: 2.3776	Sterimol/B2: 5.16528	Sterimol/B3: 5.18176
Sterimol/B4: 8.65492	Sterimol/L: 17.2937

Surface and Volume Properties
Accessible surface: 687.701	Positive charged surface: 417.15	Negative charged surface: 270.55	Volume: 386.875
Hydrophobic surface: 548.541	Hydrophilic surface: 139.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.