MMsINC Database Search


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MMsINC code: MMs01024815

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)N(CCCC)C)C(=C1)C

InChI:

InChI=1/C20H26N4O2/c1-5-7-12-22(4)20(26)16(6-2)24-17-11-9-8-10-15(17)19-21-18(25)13-14(3)23(19)24/h8-11,13,16H,5-7,12H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.112 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.22566	SlogP: 2.9513	Reactive groups: 0

Topological Properties
Globularity: 0.13857	Sterimol/B1: 3.59593	Sterimol/B2: 5.35204	Sterimol/B3: 5.92968
Sterimol/B4: 5.96954	Sterimol/L: 16.839

Surface and Volume Properties
Accessible surface: 604.309	Positive charged surface: 393.605	Negative charged surface: 210.704	Volume: 355.25
Hydrophobic surface: 472.036	Hydrophilic surface: 132.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.