MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00990305

Type: Neutral
Formula: C₁₈H₂₂ClN₅O₂

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1NCCCC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H22ClN5O2/c1-4-5-9-20-17-21-15-14(16(25)23(3)18(26)22(15)2)24(17)11-12-7-6-8-13(19)10-12/h6-8,10H,4-5,9,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.38273 kcal/mol

Physical Properties
Molecular Weight: 375.86 g/mol	logS: -4.63292	SlogP: 3.705	Reactive groups: 0

Topological Properties
Globularity: 0.0766759	Sterimol/B1: 3.62482	Sterimol/B2: 3.73563	Sterimol/B3: 5.30121
Sterimol/B4: 7.69525	Sterimol/L: 16.3641

Surface and Volume Properties
Accessible surface: 636.204	Positive charged surface: 434.34	Negative charged surface: 201.864	Volume: 349.25
Hydrophobic surface: 509.321	Hydrophilic surface: 126.883

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.