MMsINC Database Search


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MMsINC code: MMs01867772

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3)CCCCC

InChI:

InChI=1/C23H24N4O2/c1-3-4-7-13-29-23(28)19-20-22(26-18-12-6-5-11-17(18)25-20)27(21(19)24)16-10-8-9-15(2)14-16/h5-6,8-12,14H,3-4,7,13,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.402 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.81748	SlogP: 4.81132	Reactive groups: 0

Topological Properties
Globularity: 0.0570212	Sterimol/B1: 4.12932	Sterimol/B2: 4.53157	Sterimol/B3: 5.32628
Sterimol/B4: 9.16578	Sterimol/L: 18.8813

Surface and Volume Properties
Accessible surface: 716.841	Positive charged surface: 458.431	Negative charged surface: 258.41	Volume: 383.875
Hydrophobic surface: 575.056	Hydrophilic surface: 141.785

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.