MMsINC Database Search


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MMsINC code: MMs00282193

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCCCC)c1ccc(cc1)CC

InChI:

InChI=1/C17H24N2O2/c1-3-5-10-18-17(21)14-11-16(20)19(12-14)15-8-6-13(4-2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8683 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.47413	SlogP: 2.51817	Reactive groups: 0

Topological Properties
Globularity: 0.0602704	Sterimol/B1: 2.94189	Sterimol/B2: 3.71934	Sterimol/B3: 3.91523
Sterimol/B4: 6.39169	Sterimol/L: 18.2039

Surface and Volume Properties
Accessible surface: 576.952	Positive charged surface: 404.577	Negative charged surface: 172.374	Volume: 300.875
Hydrophobic surface: 459.068	Hydrophilic surface: 117.884

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