MMsINC Database Search


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MMsINC code: MMs00862675

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2ccc(OC(=O)C)cc2)ccc1

InChI:

InChI=1/C19H19ClN2O3/c1-14(23)25-18-7-5-15(6-8-18)19(24)22-11-9-21(10-12-22)17-4-2-3-16(20)13-17/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.223 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.38342	SlogP: 3.2277	Reactive groups: 0

Topological Properties
Globularity: 0.045027	Sterimol/B1: 3.52032	Sterimol/B2: 3.66423	Sterimol/B3: 3.87935
Sterimol/B4: 6.24397	Sterimol/L: 19.4169

Surface and Volume Properties
Accessible surface: 613.142	Positive charged surface: 341.034	Negative charged surface: 272.108	Volume: 327.625
Hydrophobic surface: 525.489	Hydrophilic surface: 87.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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.