MMsINC Database Search


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MMsINC code: MMs00241134

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O1CCN(CC1)C(=O)N1CCC(NC(=O)C)(CC1)c1ccccc1

InChI:

InChI=1/C18H25N3O3/c1-15(22)19-18(16-5-3-2-4-6-16)7-9-20(10-8-18)17(23)21-11-13-24-14-12-21/h2-6H,7-14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.657 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -2.18404	SlogP: 1.8775	Reactive groups: 0

Topological Properties
Globularity: 0.129334	Sterimol/B1: 1.969	Sterimol/B2: 3.76003	Sterimol/B3: 4.29121
Sterimol/B4: 8.4761	Sterimol/L: 15.7973

Surface and Volume Properties
Accessible surface: 568.531	Positive charged surface: 407.646	Negative charged surface: 160.885	Volume: 323.5
Hydrophobic surface: 499.789	Hydrophilic surface: 68.742

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.