MMsINC Database Search


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MMsINC code: MMs00883696

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1NC(=O)c1cc(cc(c1)C)C)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O2/c1-12-8-13(2)10-15(9-12)20(26)24-17-11-14(5-6-16(17)22)21-25-19-18(27-21)4-3-7-23-19/h3-11H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.19 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -8.80415	SlogP: 5.41234	Reactive groups: 0

Topological Properties
Globularity: 0.018429	Sterimol/B1: 2.18182	Sterimol/B2: 4.01875	Sterimol/B3: 5.17982
Sterimol/B4: 6.66501	Sterimol/L: 18.5108

Surface and Volume Properties
Accessible surface: 648.045	Positive charged surface: 354.392	Negative charged surface: 293.653	Volume: 345.25
Hydrophobic surface: 551.569	Hydrophilic surface: 96.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.