MMsINC Database Search


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MMsINC code: MMs01240718

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1cc(NC(c2ccc3c(nccc3)c2O)c2cccnc2)ccc1

InChI:

InChI=1/C21H16ClN3O/c22-16-6-1-7-17(12-16)25-19(15-5-2-10-23-13-15)18-9-8-14-4-3-11-24-20(14)21(18)26/h1-13,19,25-26H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.531 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -4.41988	SlogP: 5.2858	Reactive groups: 0

Topological Properties
Globularity: 0.167746	Sterimol/B1: 2.23715	Sterimol/B2: 4.05628	Sterimol/B3: 5.01766
Sterimol/B4: 8.59081	Sterimol/L: 16.1203

Surface and Volume Properties
Accessible surface: 596.419	Positive charged surface: 336.145	Negative charged surface: 254.533	Volume: 336.375
Hydrophobic surface: 525.098	Hydrophilic surface: 71.321

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.