MMsINC Database Search


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MMsINC code: MMs00852001

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C)c1ccccc1CN1C(CCC1=O)(C(=O)NC(CC)C)C

InChI:

InChI=1/C18H26N2O3/c1-5-13(2)19-17(22)18(3)11-10-16(21)20(18)12-14-8-6-7-9-15(14)23-4/h6-9,13H,5,10-12H2,1-4H3,(H,19,22)/t13-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0025 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.0639	SlogP: 2.7574	Reactive groups: 0

Topological Properties
Globularity: 0.225156	Sterimol/B1: 2.13368	Sterimol/B2: 3.73841	Sterimol/B3: 6.07161
Sterimol/B4: 7.38684	Sterimol/L: 14.7258

Surface and Volume Properties
Accessible surface: 556.164	Positive charged surface: 382.722	Negative charged surface: 173.442	Volume: 323.875
Hydrophobic surface: 458.442	Hydrophilic surface: 97.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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.