MMsINC Database Search


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MMsINC code: MMs00738693

Type: Neutral
Formula: C₁₇H₂₉NO

SMILES:

O(CCCCCCNCCCC)c1ccc(cc1)C

InChI:

InChI=1/C17H29NO/c1-3-4-13-18-14-7-5-6-8-15-19-17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1355 kcal/mol

Physical Properties
Molecular Weight: 263.425 g/mol	logS: -3.5274	SlogP: 4.32392	Reactive groups: 0

Topological Properties
Globularity: 0.0102241	Sterimol/B1: 2.38578	Sterimol/B2: 2.54226	Sterimol/B3: 3.00829
Sterimol/B4: 4.85489	Sterimol/L: 23.2223

Surface and Volume Properties
Accessible surface: 628.062	Positive charged surface: 472.695	Negative charged surface: 155.367	Volume: 307.25
Hydrophobic surface: 580.248	Hydrophilic surface: 47.814

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

MMs00738694
CHEMBRIDGE-ZINC02900092