MMsINC Database Search


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MMsINC code: MMs01236053

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1cc(NC(c2ccc3c(nccc3)c2O)c2ncccc2)ccc1

InChI:

InChI=1/C21H16ClN3O/c22-15-6-3-7-16(13-15)25-20(18-8-1-2-11-23-18)17-10-9-14-5-4-12-24-19(14)21(17)26/h1-13,20,25-26H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.895 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -4.5728	SlogP: 5.2858	Reactive groups: 0

Topological Properties
Globularity: 0.157404	Sterimol/B1: 2.74164	Sterimol/B2: 3.5055	Sterimol/B3: 6.39324
Sterimol/B4: 7.5654	Sterimol/L: 16.0389

Surface and Volume Properties
Accessible surface: 599.402	Positive charged surface: 333.708	Negative charged surface: 261.024	Volume: 336.75
Hydrophobic surface: 539.726	Hydrophilic surface: 59.676

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: 1

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Ions/Tautomers related molecules: no related molecules available.