MMsINC Database Search


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MMsINC code: MMs01013545

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H19ClN2O2/c1-3-13-4-7-15(8-5-13)20-18(22)21-11-12(2)23-17-9-6-14(19)10-16(17)21/h4-10,12H,3,11H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5362 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.39592	SlogP: 4.72177	Reactive groups: 0

Topological Properties
Globularity: 0.0332332	Sterimol/B1: 2.42489	Sterimol/B2: 3.89709	Sterimol/B3: 5.29813
Sterimol/B4: 6.94808	Sterimol/L: 16.8311

Surface and Volume Properties
Accessible surface: 590.548	Positive charged surface: 340.96	Negative charged surface: 249.588	Volume: 312.125
Hydrophobic surface: 511.279	Hydrophilic surface: 79.269

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.