MMsINC Database Search


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MMsINC code: MMs02752219

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)/C(=C(/NC(=O)c1ccccc1)\C(=O)N1CCOCC1)/C

InChI:

InChI=1/C21H21ClN2O3/c1-15(16-7-9-18(22)10-8-16)19(21(26)24-11-13-27-14-12-24)23-20(25)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,25)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.952 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.97958	SlogP: 3.3598	Reactive groups: 0

Topological Properties
Globularity: 0.133852	Sterimol/B1: 2.66416	Sterimol/B2: 5.64068	Sterimol/B3: 5.69019
Sterimol/B4: 8.19231	Sterimol/L: 14.595

Surface and Volume Properties
Accessible surface: 617.496	Positive charged surface: 354.495	Negative charged surface: 263.001	Volume: 361.125
Hydrophobic surface: 565.894	Hydrophilic surface: 51.602

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.