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MMsINC code: MMs01173971

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O=C(Nc1cc(ccc1)CC)N1Cc2c(nc(nc2N2CCCC2)C)CC1

InChI:

InChI=1/C21H27N5O/c1-3-16-7-6-8-17(13-16)24-21(27)26-12-9-19-18(14-26)20(23-15(2)22-19)25-10-4-5-11-25/h6-8,13H,3-5,9-12,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9392 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -4.10223	SlogP: 3.80416	Reactive groups: 0

Topological Properties
Globularity: 0.0654406	Sterimol/B1: 2.25053	Sterimol/B2: 4.82047	Sterimol/B3: 5.71276
Sterimol/B4: 6.00871	Sterimol/L: 17.7438

Surface and Volume Properties
Accessible surface: 670.751	Positive charged surface: 494.471	Negative charged surface: 176.28	Volume: 365.5
Hydrophobic surface: 573.335	Hydrophilic surface: 97.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.