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MMsINC code: MMs02166938

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O=C(C)c1ccc(NC(=O)CN2CCN(CC2)c2ncc(cn2)CCC)cc1

InChI:

InChI=1/C21H27N5O2/c1-3-4-17-13-22-21(23-14-17)26-11-9-25(10-12-26)15-20(28)24-19-7-5-18(6-8-19)16(2)27/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.934 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -4.36323	SlogP: 2.39237	Reactive groups: 0

Topological Properties
Globularity: 0.0298451	Sterimol/B1: 3.03152	Sterimol/B2: 3.06839	Sterimol/B3: 4.04606
Sterimol/B4: 7.97698	Sterimol/L: 21.5574

Surface and Volume Properties
Accessible surface: 701.803	Positive charged surface: 518.07	Negative charged surface: 183.734	Volume: 380.75
Hydrophobic surface: 565.536	Hydrophilic surface: 136.267

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

MMs02166939
MAYBRIDGE-ZINC04324829