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MMsINC code: MMs01734295

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(C)c1ccc2c(cccc2)c1CN1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C20H25NO3/c1-3-24-20(22)16-10-12-21(13-11-16)14-18-17-7-5-4-6-15(17)8-9-19(18)23-2/h4-9,16H,3,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5431 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.22883	SlogP: 3.8899	Reactive groups: 0

Topological Properties
Globularity: 0.145747	Sterimol/B1: 2.46662	Sterimol/B2: 5.06735	Sterimol/B3: 6.03435
Sterimol/B4: 6.23468	Sterimol/L: 16.1024

Surface and Volume Properties
Accessible surface: 606.184	Positive charged surface: 436.423	Negative charged surface: 158.497	Volume: 333.75
Hydrophobic surface: 543.402	Hydrophilic surface: 62.782

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

MMs01734296
IBS-ZINC00277730