MMsINC Database Search


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MMsINC code: MMs01855166

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(ccc23)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.982 kcal/mol

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

Topological Properties
Globularity: 0.0320699	Sterimol/B1: 2.36505	Sterimol/B2: 3.73112	Sterimol/B3: 3.82964
Sterimol/B4: 8.9558	Sterimol/L: 18.5065

Surface and Volume Properties
Accessible surface: 630.222	Positive charged surface: 380.199	Negative charged surface: 245.009	Volume: 352.875
Hydrophobic surface: 531.688	Hydrophilic surface: 98.534

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.