MMsINC Database Search


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MMsINC code: MMs02310474

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C17H24N2O2/c1-3-18(4-2)16(20)15-10-12-19(13-11-15)17(21)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7814 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.45488	SlogP: 2.4072	Reactive groups: 0

Topological Properties
Globularity: 0.0850169	Sterimol/B1: 3.37821	Sterimol/B2: 3.83277	Sterimol/B3: 4.3692
Sterimol/B4: 5.19856	Sterimol/L: 15.6266

Surface and Volume Properties
Accessible surface: 544.301	Positive charged surface: 367.5	Negative charged surface: 176.8	Volume: 295.75
Hydrophobic surface: 446.52	Hydrophilic surface: 97.781

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

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.