MMsINC Database Search


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MMsINC code: MMs00447442

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)N1CCCCC1CC)Cc1ccccc1)C

InChI:

InChI=1/C18H26N2O3/c1-3-15-11-7-8-12-20(15)18(22)19-16(17(21)23-2)13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,3,7-8,11-13H2,1-2H3,(H,19,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2121 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.01901	SlogP: 2.74477	Reactive groups: 0

Topological Properties
Globularity: 0.240602	Sterimol/B1: 2.38859	Sterimol/B2: 6.10758	Sterimol/B3: 6.67846
Sterimol/B4: 7.29106	Sterimol/L: 12.904

Surface and Volume Properties
Accessible surface: 588.057	Positive charged surface: 427.134	Negative charged surface: 160.923	Volume: 322
Hydrophobic surface: 523.41	Hydrophilic surface: 64.647

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.