MMsINC Database Search


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MMsINC code: MMs01058486

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)N(CC)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.578 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -5.34404	SlogP: 4.46892	Reactive groups: 0

Topological Properties
Globularity: 0.135192	Sterimol/B1: 2.26707	Sterimol/B2: 4.13184	Sterimol/B3: 5.36019
Sterimol/B4: 9.07751	Sterimol/L: 17.3924

Surface and Volume Properties
Accessible surface: 693.962	Positive charged surface: 441.426	Negative charged surface: 247.6	Volume: 403.375
Hydrophobic surface: 565.819	Hydrophilic surface: 128.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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.