MMsINC Database Search


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MMsINC code: MMs00921636

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)CCCCCN2C(=O)c3c4c(cccc4ccc3)C2=O)cc1

InChI:

InChI=1/C24H21ClN2O3/c25-17-11-13-18(14-12-17)26-21(28)10-2-1-3-15-27-23(29)19-8-4-6-16-7-5-9-20(22(16)19)24(27)30/h4-9,11-14H,1-3,10,15H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3142 kcal/mol

Physical Properties
Molecular Weight: 420.896 g/mol	logS: -7.03056	SlogP: 5.2883	Reactive groups: 0

Topological Properties
Globularity: 0.060839	Sterimol/B1: 2.57204	Sterimol/B2: 2.7704	Sterimol/B3: 6.19186
Sterimol/B4: 6.53032	Sterimol/L: 21.8932

Surface and Volume Properties
Accessible surface: 705.37	Positive charged surface: 384.497	Negative charged surface: 309.802	Volume: 390.125
Hydrophobic surface: 601.297	Hydrophilic surface: 104.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.