MMsINC Database Search


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MMsINC code: MMs00996635

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(CCn1c2c(nc1CCCNC(=O)C(C)(C)C)cccc2)c1ccccc1C

InChI:

InChI=1/C24H31N3O2/c1-18-10-5-8-13-21(18)29-17-16-27-20-12-7-6-11-19(20)26-22(27)14-9-15-25-23(28)24(2,3)4/h5-8,10-13H,9,14-17H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2042 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -4.55764	SlogP: 4.78499	Reactive groups: 0

Topological Properties
Globularity: 0.132999	Sterimol/B1: 2.18828	Sterimol/B2: 2.98299	Sterimol/B3: 6.41216
Sterimol/B4: 11.0771	Sterimol/L: 17.2738

Surface and Volume Properties
Accessible surface: 724.853	Positive charged surface: 474.579	Negative charged surface: 250.275	Volume: 410.375
Hydrophobic surface: 621.019	Hydrophilic surface: 103.834

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.