MMsINC Database Search


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MMsINC code: MMs00159015

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC

InChI:

InChI=1/C21H21ClN2O3/c1-2-13-24-17-6-4-3-5-16(17)19(25)18(21(24)27)20(26)23-12-11-14-7-9-15(22)10-8-14/h3-10,25H,2,11-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3146 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.05808	SlogP: 3.72457	Reactive groups: 0

Topological Properties
Globularity: 0.0263932	Sterimol/B1: 2.29671	Sterimol/B2: 3.37502	Sterimol/B3: 3.50127
Sterimol/B4: 9.14943	Sterimol/L: 19.4638

Surface and Volume Properties
Accessible surface: 658.969	Positive charged surface: 361.003	Negative charged surface: 297.966	Volume: 359.125
Hydrophobic surface: 533.327	Hydrophilic surface: 125.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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.