MMsINC Database Search


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MMsINC code: MMs00925833

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1ccccc1CN1CCN(CC(=O)N2CCc3c2cccc3)C1=O

InChI:

InChI=1/C20H20ClN3O2/c21-17-7-3-1-6-16(17)13-22-11-12-23(20(22)26)14-19(25)24-10-9-15-5-2-4-8-18(15)24/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8136 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -4.11769	SlogP: 3.43327	Reactive groups: 0

Topological Properties
Globularity: 0.0787113	Sterimol/B1: 2.35561	Sterimol/B2: 3.43832	Sterimol/B3: 4.56367
Sterimol/B4: 6.98123	Sterimol/L: 16.7237

Surface and Volume Properties
Accessible surface: 612.611	Positive charged surface: 377.243	Negative charged surface: 235.368	Volume: 343.875
Hydrophobic surface: 544.496	Hydrophilic surface: 68.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.