MMsINC Database Search


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MMsINC code: MMs01853253

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

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

InChI:

InChI=1/C24H26N4O2/c1-5-30-21-9-7-6-8-18(21)24(29)26-22-19-13-17-12-16(4)10-11-20(17)25-23(19)28(27-22)14-15(2)3/h6-13,15H,5,14H2,1-4H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.393 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -7.25072	SlogP: 5.46632	Reactive groups: 0

Topological Properties
Globularity: 0.0233119	Sterimol/B1: 2.49811	Sterimol/B2: 4.07541	Sterimol/B3: 5.40915
Sterimol/B4: 8.39189	Sterimol/L: 18.106

Surface and Volume Properties
Accessible surface: 725.027	Positive charged surface: 470.214	Negative charged surface: 243.448	Volume: 400.25
Hydrophobic surface: 603.78	Hydrophilic surface: 121.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.