MMsINC Database Search


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MMsINC code: MMs00979781

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1[nH]c(C)c(C(=O)C)c1CC

InChI:

InChI=1/C18H21ClN2O2/c1-4-15-16(12(3)22)11(2)21-17(15)18(23)20-10-9-13-5-7-14(19)8-6-13/h5-8,21H,4,9-10H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3766 kcal/mol

Physical Properties
Molecular Weight: 332.831 g/mol	logS: -3.99216	SlogP: 3.71396	Reactive groups: 0

Topological Properties
Globularity: 0.0565247	Sterimol/B1: 2.54824	Sterimol/B2: 2.69544	Sterimol/B3: 4.67122
Sterimol/B4: 7.83276	Sterimol/L: 19.0733

Surface and Volume Properties
Accessible surface: 612.121	Positive charged surface: 344.893	Negative charged surface: 267.228	Volume: 324.25
Hydrophobic surface: 499	Hydrophilic surface: 113.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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.