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MMsINC code: MMs01700469

Type: Neutral
Formula: C₂₃H₂₇N₅O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccccc1N1CCN(CC1)C)CC)C

InChI:

InChI=1/C23H27N5O2/c1-4-27-15-18(21(29)17-10-9-16(2)24-22(17)27)23(30)25-19-7-5-6-8-20(19)28-13-11-26(3)12-14-28/h5-10,15H,4,11-14H2,1-3H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.337 kcal/mol

Physical Properties
Molecular Weight: 405.502 g/mol	logS: -3.71249	SlogP: 2.68702	Reactive groups: 1

Topological Properties
Globularity: 0.070532	Sterimol/B1: 2.07798	Sterimol/B2: 4.79481	Sterimol/B3: 5.48789
Sterimol/B4: 7.77822	Sterimol/L: 15.9174

Surface and Volume Properties
Accessible surface: 696.382	Positive charged surface: 514.282	Negative charged surface: 182.1	Volume: 400.25
Hydrophobic surface: 593.338	Hydrophilic surface: 103.044

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

MMs01700470
ENAMINE-ZINC06822585