MMsINC Database Search


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MMsINC code: MMs01030921

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNCCc2ccccc2)c1C(O)=O

InChI:

InChI=1/C25H23ClN2O2/c26-20-12-10-19(11-13-20)17-28-23-9-5-4-8-21(23)22(24(28)25(29)30)16-27-15-14-18-6-2-1-3-7-18/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)=75.7045 kcal/mol

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

Topological Properties
Globularity: 0.0443318	Sterimol/B1: 4.05258	Sterimol/B2: 4.28232	Sterimol/B3: 4.3614
Sterimol/B4: 7.2122	Sterimol/L: 20.25

Surface and Volume Properties
Accessible surface: 707.165	Positive charged surface: 375.432	Negative charged surface: 326.673	Volume: 404.375
Hydrophobic surface: 613.024	Hydrophilic surface: 94.141

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.