MMsINC Database Search


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MMsINC code: MMs02440689

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O(C(=O)CCCC1CCC(=NNc2ccccc2)CC1)C

InChI:

InChI=1/C17H24N2O2/c1-21-17(20)9-5-6-14-10-12-16(13-11-14)19-18-15-7-3-2-4-8-15/h2-4,7-8,14,18H,5-6,9-13H2,1H3/b19-16-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1454 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.25089	SlogP: 3.988	Reactive groups: 1

Topological Properties
Globularity: 0.0307961	Sterimol/B1: 2.82794	Sterimol/B2: 3.1808	Sterimol/B3: 3.72907
Sterimol/B4: 6.61736	Sterimol/L: 20.1106

Surface and Volume Properties
Accessible surface: 595.363	Positive charged surface: 422.684	Negative charged surface: 172.679	Volume: 301.75
Hydrophobic surface: 530.114	Hydrophilic surface: 65.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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.