MMsINC Database Search


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MMsINC code: MMs03674954

Type: Neutral
Formula: C₂₆H₃₀N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3N(CCC)CCC)-c2ccccc2)cc1

InChI:

InChI=1/C26H30N4O/c1-4-16-29(17-5-2)25-24-23(20-10-8-7-9-11-20)18-30(26(24)28-19-27-25)21-12-14-22(15-13-21)31-6-3/h7-15,18-19H,4-6,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.723 kcal/mol

Physical Properties
Molecular Weight: 414.553 g/mol	logS: -7.63317	SlogP: 6.1126	Reactive groups: 0

Topological Properties
Globularity: 0.120576	Sterimol/B1: 2.36166	Sterimol/B2: 4.36189	Sterimol/B3: 6.87117
Sterimol/B4: 8.47023	Sterimol/L: 19.6333

Surface and Volume Properties
Accessible surface: 724.349	Positive charged surface: 501.437	Negative charged surface: 221.521	Volume: 431.125
Hydrophobic surface: 590.447	Hydrophilic surface: 133.902

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.