MMsINC Database Search


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

MMsINC code: MMs01036903

Type: Neutral
Formula: C₂₀H₂₅ClN₄O

SMILES:

Clc1cc2c3N=CN(CCCN(C)C4CCCCC4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C20H25ClN4O/c1-24(15-6-3-2-4-7-15)10-5-11-25-13-22-18-16-12-14(21)8-9-17(16)23-19(18)20(25)26/h8-9,12-13,15,23H,2-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5632 kcal/mol

Physical Properties
Molecular Weight: 372.9 g/mol	logS: -4.72965	SlogP: 4.5915	Reactive groups: 0

Topological Properties
Globularity: 0.0438472	Sterimol/B1: 2.33548	Sterimol/B2: 3.06323	Sterimol/B3: 4.93263
Sterimol/B4: 5.09291	Sterimol/L: 20.9421

Surface and Volume Properties
Accessible surface: 641.291	Positive charged surface: 420.15	Negative charged surface: 215.932	Volume: 357.25
Hydrophobic surface: 540.889	Hydrophilic surface: 100.402

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

MMs01036904
CHEMDIV-ZINC06809354