MMsINC Database Search


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MMsINC code: MMs00727198

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C17H24N2O3/c1-2-3-6-16(20)19-14-9-7-13(8-10-14)17(21)18-12-15-5-4-11-22-15/h7-10,15H,2-6,11-12H2,1H3,(H,18,21)(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3105 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.66769	SlogP: 2.7241	Reactive groups: 0

Topological Properties
Globularity: 0.0158151	Sterimol/B1: 2.30573	Sterimol/B2: 2.53489	Sterimol/B3: 3.10807
Sterimol/B4: 7.74643	Sterimol/L: 19.6581

Surface and Volume Properties
Accessible surface: 613.759	Positive charged surface: 444.756	Negative charged surface: 169.003	Volume: 307.75
Hydrophobic surface: 497.586	Hydrophilic surface: 116.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.