MMsINC Database Search


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MMsINC code: MMs02086766

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

OC(=O)C(N1CCCCC1)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H24N2O3/c1-2-13-6-8-14(9-7-13)18-16(20)12-15(17(21)22)19-10-4-3-5-11-19/h6-9,15H,2-5,10-12H2,1H3,(H,18,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8733 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.10591	SlogP: 2.51667	Reactive groups: 0

Topological Properties
Globularity: 0.0897196	Sterimol/B1: 3.19781	Sterimol/B2: 4.71372	Sterimol/B3: 4.87319
Sterimol/B4: 5.2548	Sterimol/L: 16.2779

Surface and Volume Properties
Accessible surface: 568.307	Positive charged surface: 403.16	Negative charged surface: 165.146	Volume: 305.75
Hydrophobic surface: 437.248	Hydrophilic surface: 131.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.