MMsINC Database Search


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MMsINC code: MMs03292683

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1cc(N2C(=O)c3c4c(cccc4c(NC4CCCCC4)cc3)C2=O)ccc1

InChI:

InChI=1/C24H21ClN2O2/c25-15-6-4-9-17(14-15)27-23(28)19-11-5-10-18-21(26-16-7-2-1-3-8-16)13-12-20(22(18)19)24(27)29/h4-6,9-14,16,26H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.091 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -7.63836	SlogP: 6.0384	Reactive groups: 0

Topological Properties
Globularity: 0.0469578	Sterimol/B1: 2.42094	Sterimol/B2: 2.75093	Sterimol/B3: 5.91392
Sterimol/B4: 7.43476	Sterimol/L: 18.8991

Surface and Volume Properties
Accessible surface: 642.112	Positive charged surface: 353.852	Negative charged surface: 279.903	Volume: 376.625
Hydrophobic surface: 578.63	Hydrophilic surface: 63.482

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: 0

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Ions/Tautomers related molecules: no related molecules available.