MMsINC Database Search


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MMsINC code: MMs01457205

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NC(CCC)C)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C18H25N3O3/c1-5-6-13(3)19-15(22)11-21-16(23)18(4,20-17(21)24)14-9-7-12(2)8-10-14/h7-10,13H,5-6,11H2,1-4H3,(H,19,22)(H,20,24)/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.665 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.1475	SlogP: 2.37832	Reactive groups: 0

Topological Properties
Globularity: 0.0526409	Sterimol/B1: 2.46385	Sterimol/B2: 3.92896	Sterimol/B3: 3.99779
Sterimol/B4: 6.94741	Sterimol/L: 18.091

Surface and Volume Properties
Accessible surface: 613.419	Positive charged surface: 399.246	Negative charged surface: 214.173	Volume: 331.5
Hydrophobic surface: 438.09	Hydrophilic surface: 175.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.