MMsINC Database Search


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MMsINC code: MMs02004433

Type: Neutral
Formula: C₂₁H₂₉N₃O₃

SMILES:

O=C(C(=O)NCCC(C)C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C21H29N3O3/c1-5-23(6-2)19(25)14-24-13-17(16-9-7-8-10-18(16)24)20(26)21(27)22-12-11-15(3)4/h7-10,13,15H,5-6,11-12,14H2,1-4H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1288 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -4.32669	SlogP: 3.1211	Reactive groups: 0

Topological Properties
Globularity: 0.0489832	Sterimol/B1: 2.27532	Sterimol/B2: 2.44765	Sterimol/B3: 5.79375
Sterimol/B4: 10.7604	Sterimol/L: 19.1059

Surface and Volume Properties
Accessible surface: 691.593	Positive charged surface: 456.524	Negative charged surface: 229.357	Volume: 380.75
Hydrophobic surface: 499.774	Hydrophilic surface: 191.819

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.