MMsINC Database Search


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MMsINC code: MMs00245837

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)C(C)(C)C)C1CCCCC1

InChI:

InChI=1/C20H27N3O2/c1-20(2,3)19(25)23(14-9-5-4-6-10-14)13-17-21-16-12-8-7-11-15(16)18(24)22-17/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.53 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -4.34184	SlogP: 3.6674	Reactive groups: 0

Topological Properties
Globularity: 0.27561	Sterimol/B1: 2.02271	Sterimol/B2: 4.39418	Sterimol/B3: 4.68009
Sterimol/B4: 9.12362	Sterimol/L: 13.7599

Surface and Volume Properties
Accessible surface: 560.297	Positive charged surface: 368.877	Negative charged surface: 191.42	Volume: 343
Hydrophobic surface: 419.076	Hydrophilic surface: 141.221

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.