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MMsINC code: MMs01175085

Type: Neutral
Formula: C₂₃H₃₂N₆O

SMILES:

O=C(Nc1ccc(cc1)CC)N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1

InChI:

InChI=1/C23H32N6O/c1-4-18-6-8-19(9-7-18)26-23(30)29-11-10-21-20(16-29)22(25-17(3)24-21)28-14-12-27(5-2)13-15-28/h6-9H,4-5,10-16H2,1-3H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.169 kcal/mol

Physical Properties
Molecular Weight: 408.55 g/mol	logS: -3.92379	SlogP: 3.34586	Reactive groups: 0

Topological Properties
Globularity: 0.0530021	Sterimol/B1: 3.74244	Sterimol/B2: 3.88375	Sterimol/B3: 3.95332
Sterimol/B4: 9.02648	Sterimol/L: 19.8622

Surface and Volume Properties
Accessible surface: 733.404	Positive charged surface: 559.695	Negative charged surface: 173.709	Volume: 414
Hydrophobic surface: 618.167	Hydrophilic surface: 115.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01175086
COMGENEX-ZINC05097334