MMsINC Database Search


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MMsINC code: MMs03231449

Type: Neutral
Formula: C₂₁H₁₆ClN₃

SMILES:

Clc1ccc(cc1)C(n1nnc2c1cccc2)C(=C)c1ccccc1

InChI:

InChI=1/C21H16ClN3/c1-15(16-7-3-2-4-8-16)21(17-11-13-18(22)14-12-17)25-20-10-6-5-9-19(20)23-24-25/h2-14,21H,1H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.468 kcal/mol

Physical Properties
Molecular Weight: 345.833 g/mol	logS: -5.82658	SlogP: 5.483	Reactive groups: 0

Topological Properties
Globularity: 0.175394	Sterimol/B1: 2.15566	Sterimol/B2: 4.80869	Sterimol/B3: 6.06121
Sterimol/B4: 8.47416	Sterimol/L: 14.5615

Surface and Volume Properties
Accessible surface: 581.761	Positive charged surface: 262.175	Negative charged surface: 319.587	Volume: 331.375
Hydrophobic surface: 518.744	Hydrophilic surface: 63.017

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.