MMsINC Database Search


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MMsINC code: MMs00112537

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(N2C(=O)C(Nc3cc(ccc3)CC)CC2=O)ccc1

InChI:

InChI=1/C18H17ClN2O2/c1-2-12-5-3-7-14(9-12)20-16-11-17(22)21(18(16)23)15-8-4-6-13(19)10-15/h3-10,16,20H,2,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5987 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -5.21328	SlogP: 3.64637	Reactive groups: 0

Topological Properties
Globularity: 0.105571	Sterimol/B1: 3.81319	Sterimol/B2: 4.63114	Sterimol/B3: 4.79158
Sterimol/B4: 4.83887	Sterimol/L: 16.8862

Surface and Volume Properties
Accessible surface: 583.767	Positive charged surface: 302.749	Negative charged surface: 281.018	Volume: 305.625
Hydrophobic surface: 480.607	Hydrophilic surface: 103.16

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.