MMsINC Database Search


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MMsINC code: MMs01856103

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c4c([nH]c23)cccc4C)ccc1

InChI:

InChI=1/C21H20ClN5/c1-14-4-2-7-17-18(14)19-20(25-17)21(24-13-23-19)27-10-8-26(9-11-27)16-6-3-5-15(22)12-16/h2-7,12-13,25H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.721 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -5.71059	SlogP: 4.39952	Reactive groups: 0

Topological Properties
Globularity: 0.0316091	Sterimol/B1: 3.00127	Sterimol/B2: 4.41115	Sterimol/B3: 4.64785
Sterimol/B4: 5.98572	Sterimol/L: 18.4322

Surface and Volume Properties
Accessible surface: 619.238	Positive charged surface: 375.63	Negative charged surface: 238.321	Volume: 354.125
Hydrophobic surface: 530.692	Hydrophilic surface: 88.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.