MMsINC Database Search


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MMsINC code: MMs02008386

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1cccc(N2CC(CC2=O)c2[nH]c3c(n2)cccc3)c1C

InChI:

InChI=1/C18H16ClN3O/c1-11-13(19)5-4-8-16(11)22-10-12(9-17(22)23)18-20-14-6-2-3-7-15(14)21-18/h2-8,12H,9-10H2,1H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7716 kcal/mol

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

Topological Properties
Globularity: 0.0880652	Sterimol/B1: 2.75685	Sterimol/B2: 3.49253	Sterimol/B3: 4.34746
Sterimol/B4: 6.11467	Sterimol/L: 16.5495

Surface and Volume Properties
Accessible surface: 554.442	Positive charged surface: 288.012	Negative charged surface: 266.43	Volume: 303.125
Hydrophobic surface: 483.017	Hydrophilic surface: 71.425

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.