MMsINC Database Search


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MMsINC code: MMs00924619

Type: Neutral
Formula: C₂₄H₃₀N₄O₂

SMILES:

o1nc(nc1CCC(=O)NCCCN(CC)c1cc(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C24H30N4O2/c1-4-28(21-8-5-7-19(3)17-21)16-6-15-25-22(29)13-14-23-26-24(27-30-23)20-11-9-18(2)10-12-20/h5,7-12,17H,4,6,13-16H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6784 kcal/mol

Physical Properties
Molecular Weight: 406.53 g/mol	logS: -6.47182	SlogP: 4.31881	Reactive groups: 0

Topological Properties
Globularity: 0.0286377	Sterimol/B1: 2.60514	Sterimol/B2: 2.75561	Sterimol/B3: 4.58299
Sterimol/B4: 7.85548	Sterimol/L: 23.5909

Surface and Volume Properties
Accessible surface: 775.269	Positive charged surface: 504.159	Negative charged surface: 271.111	Volume: 416.75
Hydrophobic surface: 644.755	Hydrophilic surface: 130.514

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.