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MMsINC code: MMs01140716

Type: Neutral
Formula: C₂₂H₃₁N₅O

SMILES:

O=C(NC(C)(C)C)N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1

InChI:

InChI=1/C22H31N5O/c1-6-13-26(5)20-17-15-27(21(28)25-22(2,3)4)14-12-18(17)23-19(24-20)16-10-8-7-9-11-16/h7-11H,6,12-15H2,1-5H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4314 kcal/mol

Physical Properties
Molecular Weight: 381.524 g/mol	logS: -4.94083	SlogP: 4.12237	Reactive groups: 0

Topological Properties
Globularity: 0.109308	Sterimol/B1: 2.49242	Sterimol/B2: 3.34772	Sterimol/B3: 5.05186
Sterimol/B4: 10.9252	Sterimol/L: 17.7582

Surface and Volume Properties
Accessible surface: 697.261	Positive charged surface: 494.112	Negative charged surface: 197.45	Volume: 396.375
Hydrophobic surface: 581.228	Hydrophilic surface: 116.033

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.