MMsINC Database Search


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MMsINC code: MMs00509584

Type: Neutral
Formula: C₁₈H₂₂ClN₅O

SMILES:

Clc1nc(nc(n1)NCCC=1CCCCC=1)Nc1ccc(OC)cc1

InChI:

InChI=1/C18H22ClN5O/c1-25-15-9-7-14(8-10-15)21-18-23-16(19)22-17(24-18)20-12-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11-12H2,1H3,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.36263 kcal/mol

Physical Properties
Molecular Weight: 359.861 g/mol	logS: -6.42422	SlogP: 4.5796	Reactive groups: 0

Topological Properties
Globularity: 0.0282431	Sterimol/B1: 2.73984	Sterimol/B2: 3.6179	Sterimol/B3: 3.80162
Sterimol/B4: 6.31739	Sterimol/L: 20.7694

Surface and Volume Properties
Accessible surface: 654.227	Positive charged surface: 443.064	Negative charged surface: 211.163	Volume: 342
Hydrophobic surface: 530.072	Hydrophilic surface: 124.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.