MMsINC Database Search


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MMsINC code: MMs01749688

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

O(C(=O)C(NC(=O)N1CCN(CC1)c1ccccc1)C(CC)C)C

InChI:

InChI=1/C18H27N3O3/c1-4-14(2)16(17(22)24-3)19-18(23)21-12-10-20(11-13-21)15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,19,23)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.189 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -3.02307	SlogP: 2.1059	Reactive groups: 0

Topological Properties
Globularity: 0.107015	Sterimol/B1: 2.43017	Sterimol/B2: 3.64124	Sterimol/B3: 4.50065
Sterimol/B4: 8.74477	Sterimol/L: 16.8604

Surface and Volume Properties
Accessible surface: 609.226	Positive charged surface: 436.515	Negative charged surface: 172.71	Volume: 336.5
Hydrophobic surface: 504.327	Hydrophilic surface: 104.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.