MMsINC Database Search


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MMsINC code: MMs01757974

Type: Tautomer
Formula: C₂₀H₂₁ClN₄

SMILES:

Clc1ccc(cc1)-c1nnc(NCCN2CCCC2)c2c1cccc2

InChI:

InChI=1/C20H21ClN4/c21-16-9-7-15(8-10-16)19-17-5-1-2-6-18(17)20(24-23-19)22-11-14-25-12-3-4-13-25/h1-2,5-10H,3-4,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.232 kcal/mol

Physical Properties
Molecular Weight: 352.869 g/mol	logS: -5.6849	SlogP: 4.4579	Reactive groups: 0

Topological Properties
Globularity: 0.0302624	Sterimol/B1: 3.02034	Sterimol/B2: 3.2112	Sterimol/B3: 3.32485
Sterimol/B4: 8.09345	Sterimol/L: 19.5194

Surface and Volume Properties
Accessible surface: 629.605	Positive charged surface: 369.026	Negative charged surface: 248.134	Volume: 344.25
Hydrophobic surface: 571.121	Hydrophilic surface: 58.484

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:

Parent related molecule:

MMs01757973
IBS-ZINC00754661