MMsINC Database Search


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MMsINC code: MMs00269155

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC1CCCCC1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H29N3O2/c1-21(2,3)16-11-9-15(10-12-16)20-23-19(26-24-20)14-13-18(25)22-17-7-5-4-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5752 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -6.76397	SlogP: 4.41557	Reactive groups: 0

Topological Properties
Globularity: 0.0294368	Sterimol/B1: 2.09677	Sterimol/B2: 3.58353	Sterimol/B3: 5.14573
Sterimol/B4: 5.32299	Sterimol/L: 21.8055

Surface and Volume Properties
Accessible surface: 680.044	Positive charged surface: 470.026	Negative charged surface: 210.018	Volume: 365
Hydrophobic surface: 538.41	Hydrophilic surface: 141.634

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.