MMsINC Database Search


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MMsINC code: MMs01953660

Type: Neutral
Formula: C₂₁H₂₀ClN₅O

SMILES:

Clc1c2c3ncnc(N4CCN(CC4)c4ccccc4OC)c3[nH]c2ccc1

InChI:

InChI=1/C21H20ClN5O/c1-28-17-8-3-2-7-16(17)26-9-11-27(12-10-26)21-20-19(23-13-24-21)18-14(22)5-4-6-15(18)25-20/h2-8,13,25H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.613 kcal/mol

Physical Properties
Molecular Weight: 393.878 g/mol	logS: -5.28705	SlogP: 4.0997	Reactive groups: 0

Topological Properties
Globularity: 0.0773571	Sterimol/B1: 2.25743	Sterimol/B2: 4.69339	Sterimol/B3: 5.75039
Sterimol/B4: 6.27508	Sterimol/L: 18.0968

Surface and Volume Properties
Accessible surface: 642.161	Positive charged surface: 428.407	Negative charged surface: 208.364	Volume: 362.25
Hydrophobic surface: 544.613	Hydrophilic surface: 97.548

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.