MMsINC Database Search


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MMsINC code: MMs01160072

Type: Neutral
Formula: C₂₅H₂₉ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCCCC)-c1ccc(cc1)C

InChI:

InChI=1/C25H29ClN2O/c1-4-5-6-7-16-27-25(29)23-17-24(20-10-12-21(26)13-11-20)28(19(23)3)22-14-8-18(2)9-15-22/h8-15,17H,4-7,16H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8344 kcal/mol

Physical Properties
Molecular Weight: 408.973 g/mol	logS: -7.68352	SlogP: 6.72464	Reactive groups: 0

Topological Properties
Globularity: 0.0211285	Sterimol/B1: 3.2905	Sterimol/B2: 3.58823	Sterimol/B3: 5.71178
Sterimol/B4: 7.13942	Sterimol/L: 21.9803

Surface and Volume Properties
Accessible surface: 745.255	Positive charged surface: 455.785	Negative charged surface: 289.471	Volume: 418.75
Hydrophobic surface: 677.993	Hydrophilic surface: 67.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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.