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MMsINC code: MMs01036451

Type: Neutral
Formula: C₂₆H₃₄N₄O

SMILES:

O=C(N1CCC(CC1)C)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C26H34N4O/c1-16-11-13-29(14-12-16)24(31)10-9-23-19(4)25-21(6)28-30(26(25)27-20(23)5)22-8-7-17(2)18(3)15-22/h7-8,15-16H,9-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.449 kcal/mol

Physical Properties
Molecular Weight: 418.585 g/mol	logS: -6.66583	SlogP: 5.15367	Reactive groups: 0

Topological Properties
Globularity: 0.0863486	Sterimol/B1: 2.49293	Sterimol/B2: 4.0212	Sterimol/B3: 4.89595
Sterimol/B4: 8.2703	Sterimol/L: 20.957

Surface and Volume Properties
Accessible surface: 753.211	Positive charged surface: 500.895	Negative charged surface: 246.065	Volume: 437.875
Hydrophobic surface: 688.044	Hydrophilic surface: 65.167

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.