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MMsINC code: MMs00865980

Type: Neutral
Formula: C₂₅H₂₇N₅O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3N2CCN(CC2)C)-c2ccccc2)cc1

InChI:

InChI=1/C25H27N5O/c1-3-31-21-11-9-20(10-12-21)30-17-22(19-7-5-4-6-8-19)23-24(26-18-27-25(23)30)29-15-13-28(2)14-16-29/h4-12,17-18H,3,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.537 kcal/mol

Physical Properties
Molecular Weight: 413.525 g/mol	logS: -6.62194	SlogP: 4.238	Reactive groups: 0

Topological Properties
Globularity: 0.0460605	Sterimol/B1: 3.49873	Sterimol/B2: 3.84426	Sterimol/B3: 5.21533
Sterimol/B4: 6.40162	Sterimol/L: 20.4502

Surface and Volume Properties
Accessible surface: 696.222	Positive charged surface: 517.63	Negative charged surface: 175.316	Volume: 417.75
Hydrophobic surface: 599.425	Hydrophilic surface: 96.797

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: 1

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Ions/Tautomers related molecules

MMs00865981
CHEMDIV-ZINC01447753