MMsINC Database Search


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MMsINC code: MMs01030899

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNCc2cccnc2)c1C(O)=O

InChI:

InChI=1/C23H20ClN3O2/c24-18-9-7-16(8-10-18)15-27-21-6-2-1-5-19(21)20(22(27)23(28)29)14-26-13-17-4-3-11-25-12-17/h1-12,26H,13-15H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5886 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -4.44356	SlogP: 5.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0727554	Sterimol/B1: 2.47054	Sterimol/B2: 3.64656	Sterimol/B3: 4.13403
Sterimol/B4: 9.05745	Sterimol/L: 19.0123

Surface and Volume Properties
Accessible surface: 661.174	Positive charged surface: 375.146	Negative charged surface: 281.313	Volume: 384
Hydrophobic surface: 548.036	Hydrophilic surface: 113.138

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.