MMsINC Database Search


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MMsINC code: MMs02095740

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C)c1c2c(nc3CCCCCCc3c2)c(OC)cc1

InChI:

InChI=1/C17H21NO2/c1-19-15-9-10-16(20-2)17-13(15)11-12-7-5-3-4-6-8-14(12)18-17/h9-11H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.314 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.19343	SlogP: 3.91094	Reactive groups: 0

Topological Properties
Globularity: 0.0771069	Sterimol/B1: 2.57144	Sterimol/B2: 3.44794	Sterimol/B3: 3.51957
Sterimol/B4: 9.32549	Sterimol/L: 12.2815

Surface and Volume Properties
Accessible surface: 503.478	Positive charged surface: 395.386	Negative charged surface: 102.838	Volume: 275.5
Hydrophobic surface: 478.965	Hydrophilic surface: 24.513

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: no related molecules available.