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ENAMINE-ZINC06859676

MMsINC code: MMs01707140

Type: Tautomer
Formula: C₂₃H₃₀N₂O₃

SMILES:

O1CCCC1CNC(=O)COc1ccc2c(cccc2)c1CN1CCCCC1

InChI:

InChI=1/C23H30N2O3/c26-23(24-15-19-8-6-14-27-19)17-28-22-11-10-18-7-2-3-9-20(18)21(22)16-25-12-4-1-5-13-25/h2-3,7,9-11,19H,1,4-6,8,12-17H2,(H,24,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0151 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -4.80633	SlogP: 3.7661	Reactive groups: 0

Topological Properties
Globularity: 0.0459861	Sterimol/B1: 2.89374	Sterimol/B2: 3.60679	Sterimol/B3: 3.656
Sterimol/B4: 9.4476	Sterimol/L: 18.9841

Surface and Volume Properties
Accessible surface: 694.464	Positive charged surface: 505.872	Negative charged surface: 178.365	Volume: 386.875
Hydrophobic surface: 633.113	Hydrophilic surface: 61.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01707139
ENAMINE-ZINC06859676