MMsINC Database Search


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MMsINC code: MMs01061949

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1cc(NC(=O)NCc2n(ccc2)Cc2ccccc2)c(OC)cc1

InChI:

InChI=1/C20H20ClN3O2/c1-26-19-10-9-16(21)12-18(19)23-20(25)22-13-17-8-5-11-24(17)14-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2052 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -4.23881	SlogP: 5.0529	Reactive groups: 0

Topological Properties
Globularity: 0.161552	Sterimol/B1: 2.45206	Sterimol/B2: 4.97675	Sterimol/B3: 5.55432
Sterimol/B4: 8.24295	Sterimol/L: 15.335

Surface and Volume Properties
Accessible surface: 612.969	Positive charged surface: 352.421	Negative charged surface: 260.548	Volume: 350.5
Hydrophobic surface: 534.395	Hydrophilic surface: 78.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.