MMsINC Database Search


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MMsINC code: MMs00427516

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

o1nc(nc1C(NC(=O)C1CCCCC1)C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H29N3O2/c1-14(22-19(25)16-8-6-5-7-9-16)20-23-18(24-26-20)15-10-12-17(13-11-15)21(2,3)4/h10-14,16H,5-9H2,1-4H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0422 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -7.53117	SlogP: 4.8871	Reactive groups: 0

Topological Properties
Globularity: 0.0472078	Sterimol/B1: 2.22644	Sterimol/B2: 2.58426	Sterimol/B3: 5.05449
Sterimol/B4: 6.63027	Sterimol/L: 20.6471

Surface and Volume Properties
Accessible surface: 659.785	Positive charged surface: 446.836	Negative charged surface: 212.949	Volume: 364.625
Hydrophobic surface: 512.173	Hydrophilic surface: 147.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.