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MMsINC code: MMs01839125

Type: Neutral
Formula: C₂₆H₃₀N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)CN1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C26H30N6O2/c1-28-24-23(25(33)29(2)26(28)34)32(14-13-20-9-5-3-6-10-20)22(27-24)19-30-15-17-31(18-16-30)21-11-7-4-8-12-21/h3-12H,13-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.184 kcal/mol

Physical Properties
Molecular Weight: 458.566 g/mol	logS: -4.09156	SlogP: 3.62257	Reactive groups: 0

Topological Properties
Globularity: 0.118334	Sterimol/B1: 2.35269	Sterimol/B2: 3.26771	Sterimol/B3: 5.71614
Sterimol/B4: 13.38	Sterimol/L: 17.596

Surface and Volume Properties
Accessible surface: 749.135	Positive charged surface: 533.318	Negative charged surface: 215.817	Volume: 446.875
Hydrophobic surface: 655.356	Hydrophilic surface: 93.779

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01839126
IBS-ZINC02346946