MMsINC Database Search


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MMsINC code: MMs01458246

Type: Neutral
Formula: C₂₁H₃₁N₃O₄

SMILES:

O=C1N(CC(=O)c2cc(n(CCOC)c2C)C)C(=O)NC12CCCCCCC2

InChI:

InChI=1/C21H31N3O4/c1-15-13-17(16(2)23(15)11-12-28-3)18(25)14-24-19(26)21(22-20(24)27)9-7-5-4-6-8-10-21/h13H,4-12,14H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.719 kcal/mol

Physical Properties
Molecular Weight: 389.496 g/mol	logS: -3.74197	SlogP: 3.23534	Reactive groups: 0

Topological Properties
Globularity: 0.0723685	Sterimol/B1: 2.52935	Sterimol/B2: 3.35061	Sterimol/B3: 5.25836
Sterimol/B4: 7.41217	Sterimol/L: 18.9174

Surface and Volume Properties
Accessible surface: 667.784	Positive charged surface: 480.835	Negative charged surface: 186.948	Volume: 382.5
Hydrophobic surface: 546.571	Hydrophilic surface: 121.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.