MMsINC Database Search


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MMsINC code: MMs00735197

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(C(C)C)c1ccc(cc1OC)CNC1CCCCC1

InChI:

InChI=1/C17H27NO2/c1-13(2)20-16-10-9-14(11-17(16)19-3)12-18-15-7-5-4-6-8-15/h9-11,13,15,18H,4-8,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9199 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.3517	SlogP: 4.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0548594	Sterimol/B1: 2.32371	Sterimol/B2: 2.44008	Sterimol/B3: 4.6193
Sterimol/B4: 7.80824	Sterimol/L: 17.0294

Surface and Volume Properties
Accessible surface: 572.647	Positive charged surface: 447.591	Negative charged surface: 125.056	Volume: 302.5
Hydrophobic surface: 499.543	Hydrophilic surface: 73.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00735198
CHEMBRIDGE-ZINC02884514