MMsINC Database Search


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MMsINC code: MMs02646218

Type: Neutral
Formula: C₂₀H₃₁N₃O₂

SMILES:

O=C(N(CC)CC)c1cc(NC(=O)C(C)C)ccc1N1CCCCC1

InChI:

InChI=1/C20H31N3O2/c1-5-22(6-2)20(25)17-14-16(21-19(24)15(3)4)10-11-18(17)23-12-8-7-9-13-23/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.125 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.37399	SlogP: 3.7534	Reactive groups: 0

Topological Properties
Globularity: 0.128083	Sterimol/B1: 2.3897	Sterimol/B2: 2.65921	Sterimol/B3: 6.06741
Sterimol/B4: 9.21714	Sterimol/L: 16.3631

Surface and Volume Properties
Accessible surface: 632.154	Positive charged surface: 466.737	Negative charged surface: 165.417	Volume: 363.625
Hydrophobic surface: 491.261	Hydrophilic surface: 140.893

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.