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MMsINC code: MMs01070101

Type: Neutral
Formula: C₂₂H₂₇N₅O₂

SMILES:

O1CCN(CC1)CCCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H27N5O2/c1-16-15-19(22(28)23-9-6-10-26-11-13-29-14-12-26)20-17(2)25-27(21(20)24-16)18-7-4-3-5-8-18/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.689 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -4.52844	SlogP: 2.48944	Reactive groups: 0

Topological Properties
Globularity: 0.0261564	Sterimol/B1: 1.969	Sterimol/B2: 3.15527	Sterimol/B3: 3.86381
Sterimol/B4: 9.1394	Sterimol/L: 21.8903

Surface and Volume Properties
Accessible surface: 705.54	Positive charged surface: 508.083	Negative charged surface: 191.803	Volume: 387.625
Hydrophobic surface: 646.731	Hydrophilic surface: 58.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01070102
CHEMDIV-ZINC07003404