MMsINC Database Search


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MMsINC code: MMs01137140

Type: Neutral
Formula: C₂₁H₃₇N₃O₂

SMILES:

O=C(N(CC(C)C)CC(=O)N(Cc1n(ccc1)C)CC(C)C)C(C)(C)C

InChI:

InChI=1/C21H37N3O2/c1-16(2)12-23(14-18-10-9-11-22(18)8)19(25)15-24(13-17(3)4)20(26)21(5,6)7/h9-11,16-17H,12-15H2,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.928 kcal/mol

Physical Properties
Molecular Weight: 363.546 g/mol	logS: -2.05592	SlogP: 4.166	Reactive groups: 0

Topological Properties
Globularity: 0.241443	Sterimol/B1: 2.84614	Sterimol/B2: 4.36822	Sterimol/B3: 4.43198
Sterimol/B4: 9.39769	Sterimol/L: 14.1934

Surface and Volume Properties
Accessible surface: 623.488	Positive charged surface: 439.314	Negative charged surface: 184.174	Volume: 391.625
Hydrophobic surface: 465.768	Hydrophilic surface: 157.72

Pharmacophoric Properties
Hydrogen bond donors: 0	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.