MMsINC Database Search


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MMsINC code: MMs01195048

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃

SMILES:

Clc1cc(ccc1)Cn1c2c(cc1C(=O)N1CCOCC1)c(OCC=C)ccc2

InChI:

InChI=1/C23H23ClN2O3/c1-2-11-29-22-8-4-7-20-19(22)15-21(23(27)25-9-12-28-13-10-25)26(20)16-17-5-3-6-18(24)14-17/h2-8,14-15H,1,9-13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.667 kcal/mol

Physical Properties
Molecular Weight: 410.901 g/mol	logS: -5.10213	SlogP: 4.6466	Reactive groups: 0

Topological Properties
Globularity: 0.137837	Sterimol/B1: 3.16424	Sterimol/B2: 4.79295	Sterimol/B3: 5.05472
Sterimol/B4: 8.637	Sterimol/L: 15.2328

Surface and Volume Properties
Accessible surface: 669.486	Positive charged surface: 397.383	Negative charged surface: 266.26	Volume: 387.375
Hydrophobic surface: 558.323	Hydrophilic surface: 111.163

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.