MMsINC Database Search


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MMsINC code: MMs03205483

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)N1CCCCC1

InChI:

InChI=1/C21H21ClN2O2/c22-18-11-9-16(10-12-18)15-19(21(26)24-13-5-2-6-14-24)23-20(25)17-7-3-1-4-8-17/h1,3-4,7-12,15H,2,5-6,13-14H2,(H,23,25)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.493 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.4253	SlogP: 4.1234	Reactive groups: 0

Topological Properties
Globularity: 0.116869	Sterimol/B1: 2.59877	Sterimol/B2: 3.18458	Sterimol/B3: 4.95574
Sterimol/B4: 9.92067	Sterimol/L: 14.7595

Surface and Volume Properties
Accessible surface: 620.427	Positive charged surface: 342.347	Negative charged surface: 278.08	Volume: 350.625
Hydrophobic surface: 572.039	Hydrophilic surface: 48.388

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.