MMsINC Database Search


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MMsINC code: MMs00895434

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NCCCC

InChI:

InChI=1/C17H24N2O2/c1-2-3-12-18-17(21)15-9-10-16(20)19(15)13-11-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6133 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.93579	SlogP: 2.13637	Reactive groups: 0

Topological Properties
Globularity: 0.0470904	Sterimol/B1: 3.26091	Sterimol/B2: 3.33914	Sterimol/B3: 3.61294
Sterimol/B4: 7.64878	Sterimol/L: 17.8073

Surface and Volume Properties
Accessible surface: 581.854	Positive charged surface: 395.357	Negative charged surface: 186.497	Volume: 303.25
Hydrophobic surface: 489.22	Hydrophilic surface: 92.634

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.