MMsINC Database Search


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MMsINC code: MMs01198190

Type: Neutral
Formula: C₂₅H₃₂ClNO

SMILES:

Clc1ccc(cc1)C(=O)N(CC(C)C)C/C(=C\c1ccccc1)/CCCCC

InChI:

InChI=1/C25H32ClNO/c1-4-5-7-12-22(17-21-10-8-6-9-11-21)19-27(18-20(2)3)25(28)23-13-15-24(26)16-14-23/h6,8-11,13-17,20H,4-5,7,12,18-19H2,1-3H3/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.961 kcal/mol

Physical Properties
Molecular Weight: 397.99 g/mol	logS: -7.24161	SlogP: 7.1021	Reactive groups: 0

Topological Properties
Globularity: 0.0949695	Sterimol/B1: 2.7999	Sterimol/B2: 3.07969	Sterimol/B3: 5.23949
Sterimol/B4: 10.1822	Sterimol/L: 17.3173

Surface and Volume Properties
Accessible surface: 699.748	Positive charged surface: 398.421	Negative charged surface: 301.327	Volume: 417.5
Hydrophobic surface: 613.406	Hydrophilic surface: 86.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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.