MMsINC Database Search


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

MMsINC code: MMs01812624

Type: Tautomer
Formula: C₂₄H₂₄ClN₅

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1

InChI:

InChI=1/C24H24ClN5/c1-18-15-23(30-24(27-18)22(16-26-30)20-5-3-2-4-6-20)29-13-11-28(12-14-29)17-19-7-9-21(25)10-8-19/h2-10,15-16H,11-14,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.303 kcal/mol

Physical Properties
Molecular Weight: 417.944 g/mol	logS: -6.13855	SlogP: 5.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0423396	Sterimol/B1: 2.17705	Sterimol/B2: 3.39359	Sterimol/B3: 3.44782
Sterimol/B4: 9.90595	Sterimol/L: 19.8851

Surface and Volume Properties
Accessible surface: 705.075	Positive charged surface: 435.141	Negative charged surface: 269.934	Volume: 403.125
Hydrophobic surface: 669.205	Hydrophilic surface: 35.87

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01812623
IBS-ZINC02238794