MMsINC Database Search


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MMsINC code: MMs01162356

Type: Neutral
Formula: C₂₃H₂₄ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C23H24ClN3O/c1-16-11-13-18(14-12-16)27-22(23(28)25-17-7-3-2-4-8-17)15-21(26-27)19-9-5-6-10-20(19)24/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8698 kcal/mol

Physical Properties
Molecular Weight: 393.918 g/mol	logS: -6.91237	SlogP: 5.56362	Reactive groups: 0

Topological Properties
Globularity: 0.0534869	Sterimol/B1: 1.98491	Sterimol/B2: 3.26155	Sterimol/B3: 3.69719
Sterimol/B4: 13.0249	Sterimol/L: 17.077

Surface and Volume Properties
Accessible surface: 680.516	Positive charged surface: 409.199	Negative charged surface: 271.316	Volume: 383
Hydrophobic surface: 643.025	Hydrophilic surface: 37.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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.