MMsINC Database Search


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MMsINC code: MMs03077389

Type: Neutral
Formula: C₁₉H₂₄ClN₅O₃

SMILES:

Clc1c(OC)c(OC)c(OC)cc1Cc1nc2c(ncnc2N)n1CCCC

InChI:

InChI=1/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.406 kcal/mol

Physical Properties
Molecular Weight: 405.886 g/mol	logS: -4.96247	SlogP: 3.74497	Reactive groups: 0

Topological Properties
Globularity: 0.15042	Sterimol/B1: 2.38858	Sterimol/B2: 2.54418	Sterimol/B3: 5.95591
Sterimol/B4: 10.5342	Sterimol/L: 15.2676

Surface and Volume Properties
Accessible surface: 626.527	Positive charged surface: 500.997	Negative charged surface: 125.53	Volume: 376.875
Hydrophobic surface: 451.1	Hydrophilic surface: 175.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.