MMsINC Database Search


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MMsINC code: MMs01030799

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cccc2

InChI:

InChI=1/C25H23ClN2O2/c26-20-12-10-18(11-13-20)14-15-27-16-22-21-8-4-5-9-23(21)28(24(22)25(29)30)17-19-6-2-1-3-7-19/h1-13,27H,14-17H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8856 kcal/mol

Physical Properties
Molecular Weight: 418.924 g/mol	logS: -5.76317	SlogP: 5.90627	Reactive groups: 0

Topological Properties
Globularity: 0.0422656	Sterimol/B1: 2.23809	Sterimol/B2: 3.33117	Sterimol/B3: 5.11157
Sterimol/B4: 8.24815	Sterimol/L: 20.5856

Surface and Volume Properties
Accessible surface: 702.197	Positive charged surface: 376.249	Negative charged surface: 321.435	Volume: 401.875
Hydrophobic surface: 605.97	Hydrophilic surface: 96.227

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.