MMsINC Database Search


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MMsINC code: MMs01023455

Type: Neutral
Formula: C₂₀H₂₄ClN₃O

SMILES:

Clc1cc(NC(=O)NCCCN2CCCc3c2cccc3)ccc1C

InChI:

InChI=1/C20H24ClN3O/c1-15-9-10-17(14-18(15)21)23-20(25)22-11-5-13-24-12-4-7-16-6-2-3-8-19(16)24/h2-3,6,8-10,14H,4-5,7,11-13H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8957 kcal/mol

Physical Properties
Molecular Weight: 357.885 g/mol	logS: -4.63211	SlogP: 4.61279	Reactive groups: 0

Topological Properties
Globularity: 0.0119431	Sterimol/B1: 2.50495	Sterimol/B2: 3.18642	Sterimol/B3: 4.39374
Sterimol/B4: 5.69862	Sterimol/L: 20.353

Surface and Volume Properties
Accessible surface: 653.458	Positive charged surface: 409.936	Negative charged surface: 243.522	Volume: 346.125
Hydrophobic surface: 577.012	Hydrophilic surface: 76.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.