MMsINC Database Search


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MMsINC code: MMs00739003

Type: Neutral
Formula: C₂₀H₂₉NO

SMILES:

O(CCCCCCNCCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H29NO/c1-2-3-14-21-15-8-4-5-9-16-22-20-13-12-18-10-6-7-11-19(18)17-20/h6-7,10-13,17,21H,2-5,8-9,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4682 kcal/mol

Physical Properties
Molecular Weight: 299.458 g/mol	logS: -4.93136	SlogP: 5.1687	Reactive groups: 0

Topological Properties
Globularity: 0.00786338	Sterimol/B1: 2.38355	Sterimol/B2: 2.42733	Sterimol/B3: 3.50145
Sterimol/B4: 4.60757	Sterimol/L: 24.4921

Surface and Volume Properties
Accessible surface: 662.644	Positive charged surface: 477.268	Negative charged surface: 174.559	Volume: 338.75
Hydrophobic surface: 614.288	Hydrophilic surface: 48.356

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00739004
CHEMBRIDGE-ZINC02901010