MMsINC Database Search


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MMsINC code: MMs00562436

Type: Neutral
Formula: C₁₈H₂₃ClN₆O

SMILES:

Clc1nc(NCCCC)c2n(Cc3ccccc3)c(nc2n1)NCCO

InChI:

InChI=1/C18H23ClN6O/c1-2-3-9-20-15-14-16(23-17(19)22-15)24-18(21-10-11-26)25(14)12-13-7-5-4-6-8-13/h4-8,26H,2-3,9-12H2,1H3,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1748 kcal/mol

Physical Properties
Molecular Weight: 374.876 g/mol	logS: -5.81746	SlogP: 3.4106	Reactive groups: 1

Topological Properties
Globularity: 0.0866929	Sterimol/B1: 2.53221	Sterimol/B2: 4.86134	Sterimol/B3: 5.54577
Sterimol/B4: 8.38515	Sterimol/L: 17.2884

Surface and Volume Properties
Accessible surface: 641.765	Positive charged surface: 412.328	Negative charged surface: 229.438	Volume: 354.375
Hydrophobic surface: 480.622	Hydrophilic surface: 161.143

Pharmacophoric Properties
Hydrogen bond donors: 3	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.