MMsINC Database Search


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MMsINC code: MMs01559585

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)\C=C(/C(=O)NCc1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H18ClN3O/c24-18-12-10-16(11-13-18)14-19(22-26-20-8-4-5-9-21(20)27-22)23(28)25-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,28)(H,26,27)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2365 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -6.56803	SlogP: 5.3397	Reactive groups: 0

Topological Properties
Globularity: 0.091321	Sterimol/B1: 3.61207	Sterimol/B2: 3.95107	Sterimol/B3: 5.98261
Sterimol/B4: 6.03182	Sterimol/L: 17.5562

Surface and Volume Properties
Accessible surface: 661.412	Positive charged surface: 341.592	Negative charged surface: 319.82	Volume: 367.125
Hydrophobic surface: 589.742	Hydrophilic surface: 71.67

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.