MMsINC Database Search


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MMsINC code: MMs01013599

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1ccc(NC(=O)N2CCC(=CC2)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H18ClN3O/c21-15-5-7-16(8-6-15)23-20(25)24-11-9-14(10-12-24)18-13-22-19-4-2-1-3-17(18)19/h1-9,13,22H,10-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0197 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -4.66046	SlogP: 5.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0480803	Sterimol/B1: 2.48483	Sterimol/B2: 2.68212	Sterimol/B3: 4.31706
Sterimol/B4: 7.53841	Sterimol/L: 19.0143

Surface and Volume Properties
Accessible surface: 611.039	Positive charged surface: 341.906	Negative charged surface: 265.377	Volume: 330.25
Hydrophobic surface: 515.766	Hydrophilic surface: 95.273

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.