MMsINC Database Search


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MMsINC code: MMs01370451

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=O)NC1(CCC)CCC

InChI:

InChI=1/C18H25N3O3/c1-3-10-18(11-4-2)16(23)21(17(24)20-18)13-15(22)19-12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.473 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.06336	SlogP: 2.46	Reactive groups: 0

Topological Properties
Globularity: 0.0679927	Sterimol/B1: 2.51009	Sterimol/B2: 3.4301	Sterimol/B3: 4.83878
Sterimol/B4: 8.99455	Sterimol/L: 17.7338

Surface and Volume Properties
Accessible surface: 619.593	Positive charged surface: 404.619	Negative charged surface: 214.975	Volume: 331.125
Hydrophobic surface: 451.219	Hydrophilic surface: 168.374

Pharmacophoric Properties
Hydrogen bond donors: 2	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.