MMsINC Database Search


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MMsINC code: MMs00911045

Type: Neutral
Formula: C₂₁H₂₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCN1C(CCC1=O)(C(=O)NC1CCCCCC1)C

InChI:

InChI=1/C21H29ClN2O2/c1-21(20(26)23-18-6-4-2-3-5-7-18)14-12-19(25)24(21)15-13-16-8-10-17(22)11-9-16/h8-11,18H,2-7,12-15H2,1H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2288 kcal/mol

Physical Properties
Molecular Weight: 376.928 g/mol	logS: -4.93945	SlogP: 4.10257	Reactive groups: 0

Topological Properties
Globularity: 0.139689	Sterimol/B1: 2.35037	Sterimol/B2: 4.17127	Sterimol/B3: 6.30415
Sterimol/B4: 8.22013	Sterimol/L: 16.3061

Surface and Volume Properties
Accessible surface: 636.481	Positive charged surface: 376.335	Negative charged surface: 260.146	Volume: 374.125
Hydrophobic surface: 568.35	Hydrophilic surface: 68.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.