MMsINC Database Search


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MMsINC code: MMs02609297

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C1N(C)C(=O)N(Cc2cc(cc(c2)C)C)C(NC2CCCCC2)=C1

InChI:

InChI=1/C20H27N3O2/c1-14-9-15(2)11-16(10-14)13-23-18(12-19(24)22(3)20(23)25)21-17-7-5-4-6-8-17/h9-12,17,21H,4-8,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8719 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -4.50965	SlogP: 3.72754	Reactive groups: 0

Topological Properties
Globularity: 0.136488	Sterimol/B1: 2.24175	Sterimol/B2: 3.70136	Sterimol/B3: 4.30249
Sterimol/B4: 10.6766	Sterimol/L: 14.5703

Surface and Volume Properties
Accessible surface: 595.443	Positive charged surface: 417.684	Negative charged surface: 177.759	Volume: 346.625
Hydrophobic surface: 512.772	Hydrophilic surface: 82.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.