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MMsINC code: MMs00767645

Type: Neutral
Formula: C₂₆H₂₇N₃O₂

SMILES:

O=C1N(CCN2CCN(CC2)CCc2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C26H27N3O2/c30-25-22-10-4-8-21-9-5-11-23(24(21)22)26(31)29(25)19-18-28-16-14-27(15-17-28)13-12-20-6-2-1-3-7-20/h1-11H,12-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.007 kcal/mol

Physical Properties
Molecular Weight: 413.521 g/mol	logS: -5.5866	SlogP: 3.29607	Reactive groups: 0

Topological Properties
Globularity: 0.0323916	Sterimol/B1: 3.55554	Sterimol/B2: 4.20615	Sterimol/B3: 4.86658
Sterimol/B4: 4.94773	Sterimol/L: 22.7115

Surface and Volume Properties
Accessible surface: 713.03	Positive charged surface: 461.444	Negative charged surface: 240.656	Volume: 410.875
Hydrophobic surface: 651.363	Hydrophilic surface: 61.667

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

MMs00767646
CHEMBRIDGE-ZINC04292093