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MMsINC code: MMs01167411

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O=C(N(CCC(C)C)CCC(=O)NCCc1ccccc1)c1ncc(nc1)C

InChI:

InChI=1/C22H30N4O2/c1-17(2)10-13-26(22(28)20-16-24-18(3)15-25-20)14-11-21(27)23-12-9-19-7-5-4-6-8-19/h4-8,15-17H,9-14H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.773 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -2.81833	SlogP: 3.02229	Reactive groups: 0

Topological Properties
Globularity: 0.0455715	Sterimol/B1: 2.31525	Sterimol/B2: 3.17911	Sterimol/B3: 3.96906
Sterimol/B4: 10.9701	Sterimol/L: 19.2392

Surface and Volume Properties
Accessible surface: 722.303	Positive charged surface: 496.413	Negative charged surface: 225.89	Volume: 395.75
Hydrophobic surface: 593.901	Hydrophilic surface: 128.402

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: no related molecules available.