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MMsINC code: MMs02008651

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1cc(N2CC(CC2=O)c2[nH]c3c(n2)cccc3)ccc1C

InChI:

InChI=1/C18H16ClN3O/c1-11-6-7-13(9-14(11)19)22-10-12(8-17(22)23)18-20-15-4-2-3-5-16(15)21-18/h2-7,9,12H,8,10H2,1H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8163 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -4.36195	SlogP: 4.04522	Reactive groups: 0

Topological Properties
Globularity: 0.0507305	Sterimol/B1: 2.94998	Sterimol/B2: 3.25874	Sterimol/B3: 4.35914
Sterimol/B4: 5.82518	Sterimol/L: 17.6353

Surface and Volume Properties
Accessible surface: 560.734	Positive charged surface: 299.024	Negative charged surface: 261.71	Volume: 299.875
Hydrophobic surface: 486.511	Hydrophilic surface: 74.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.