MMsINC Database Search


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MMsINC code: MMs00999380

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1ccccc1C1N(C(=O)c2[nH]nc(c12)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H16ClN3O/c24-18-14-8-7-13-17(18)22-19-20(15-9-3-1-4-10-15)25-26-21(19)23(28)27(22)16-11-5-2-6-12-16/h1-14,22H,(H,25,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.564 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -6.85761	SlogP: 5.5754	Reactive groups: 0

Topological Properties
Globularity: 0.154514	Sterimol/B1: 3.1708	Sterimol/B2: 4.70891	Sterimol/B3: 5.97706
Sterimol/B4: 6.47417	Sterimol/L: 15.5507

Surface and Volume Properties
Accessible surface: 588.917	Positive charged surface: 303.696	Negative charged surface: 285.221	Volume: 354
Hydrophobic surface: 495.17	Hydrophilic surface: 93.747

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.