MMsINC Database Search


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MMsINC code: MMs00806905

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(C(C)C)c1cc(OCCN2CCCCC2)ccc1

InChI:

InChI=1/C16H25NO2/c1-14(2)19-16-8-6-7-15(13-16)18-12-11-17-9-4-3-5-10-17/h6-8,13-14H,3-5,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6685 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.7921	SlogP: 3.3385	Reactive groups: 0

Topological Properties
Globularity: 0.105896	Sterimol/B1: 2.50803	Sterimol/B2: 3.22125	Sterimol/B3: 5.49911
Sterimol/B4: 7.04568	Sterimol/L: 14.8954

Surface and Volume Properties
Accessible surface: 552.627	Positive charged surface: 418.644	Negative charged surface: 133.983	Volume: 284.375
Hydrophobic surface: 501.735	Hydrophilic surface: 50.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00806906
CHEMBRIDGE-ZINC04869037