MMsINC Database Search


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MMsINC code: MMs02550818

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1CN1CCCC1

InChI:

InChI=1/C17H24N2O2/c20-17(21-14-15-7-2-1-3-8-15)19-12-6-9-16(19)13-18-10-4-5-11-18/h1-3,7-8,16H,4-6,9-14H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5789 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.50449	SlogP: 3.1498	Reactive groups: 0

Topological Properties
Globularity: 0.100638	Sterimol/B1: 3.58187	Sterimol/B2: 3.75142	Sterimol/B3: 4.64169
Sterimol/B4: 6.71377	Sterimol/L: 15.3268

Surface and Volume Properties
Accessible surface: 569.287	Positive charged surface: 439.196	Negative charged surface: 130.091	Volume: 299.375
Hydrophobic surface: 550.854	Hydrophilic surface: 18.433

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02550819
OAKWOOD-ZINC04290035