MMsINC Database Search


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MMsINC code: MMs00097910

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(C(=O)C1CCCN(C1)CCCc1ccccc1)CC

InChI:

InChI=1/C17H25NO2/c1-2-20-17(19)16-11-7-13-18(14-16)12-6-10-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0573 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -2.56381	SlogP: 2.89427	Reactive groups: 0

Topological Properties
Globularity: 0.0464175	Sterimol/B1: 2.96999	Sterimol/B2: 3.38526	Sterimol/B3: 4.15932
Sterimol/B4: 4.84385	Sterimol/L: 19.4014

Surface and Volume Properties
Accessible surface: 579.109	Positive charged surface: 418.831	Negative charged surface: 160.279	Volume: 296.875
Hydrophobic surface: 521.9	Hydrophilic surface: 57.209

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

MMs00097911
ASINEX-ZINC00243697