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MMsINC code: MMs02435391

Type: Neutral
Formula: C₂₀H₂₉NO₂

SMILES:

O(C(C1CCCCC1N1CCCCC1)c1ccccc1)C(=O)C

InChI:

InChI=1/C20H29NO2/c1-16(22)23-20(17-10-4-2-5-11-17)18-12-6-7-13-19(18)21-14-8-3-9-15-21/h2,4-5,10-11,18-20H,3,6-9,12-15H2,1H3/t18-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=270.192 kcal/mol

Physical Properties
Molecular Weight: 315.457 g/mol	logS: -3.77171	SlogP: 4.431	Reactive groups: 0

Topological Properties
Globularity: 0.428887	Sterimol/B1: 2.51987	Sterimol/B2: 2.81908	Sterimol/B3: 7.22289
Sterimol/B4: 7.29779	Sterimol/L: 12.855

Surface and Volume Properties
Accessible surface: 522.624	Positive charged surface: 355.89	Negative charged surface: 166.734	Volume: 328.25
Hydrophobic surface: 494.404	Hydrophilic surface: 28.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02435392
NCID-ZINC05063872