MMsINC Database Search


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MMsINC code: MMs01403743

Type: Neutral
Formula: C₁₉H₂₇N₃O₄

SMILES:

O=C1N(CC(=O)c2[nH]c(C)c(C(=O)C)c2C)C(=O)NC1(CCC(C)C)C

InChI:

InChI=1/C19H27N3O4/c1-10(2)7-8-19(6)17(25)22(18(26)21-19)9-14(24)16-11(3)15(13(5)23)12(4)20-16/h10,20H,7-9H2,1-6H3,(H,21,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5208 kcal/mol

Physical Properties
Molecular Weight: 361.442 g/mol	logS: -3.91786	SlogP: 2.76354	Reactive groups: 0

Topological Properties
Globularity: 0.0492975	Sterimol/B1: 2.15118	Sterimol/B2: 3.48913	Sterimol/B3: 4.45365
Sterimol/B4: 7.24252	Sterimol/L: 18.3117

Surface and Volume Properties
Accessible surface: 647.595	Positive charged surface: 405.067	Negative charged surface: 242.528	Volume: 357
Hydrophobic surface: 422.629	Hydrophilic surface: 224.966

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.