MMsINC Database Search


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

MMsINC code: MMs01036908

Type: Ionized
Formula: C₂₃H₂₅ClN₅O+

SMILES:

Clc1cc2c3N=CN(CCN4CC[NH+](CC4)Cc4ccccc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C23H24ClN5O/c24-18-6-7-20-19(14-18)21-22(26-20)23(30)29(16-25-21)13-12-27-8-10-28(11-9-27)15-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1228 kcal/mol

Physical Properties
Molecular Weight: 422.94 g/mol	logS: -4.84698	SlogP: 2.604	Reactive groups: 0

Topological Properties
Globularity: 0.0367642	Sterimol/B1: 2.37784	Sterimol/B2: 3.5111	Sterimol/B3: 3.9717
Sterimol/B4: 6.71273	Sterimol/L: 22.4689

Surface and Volume Properties
Accessible surface: 710.481	Positive charged surface: 451.411	Negative charged surface: 253.289	Volume: 405.375
Hydrophobic surface: 588.769	Hydrophilic surface: 121.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01036907
CHEMDIV-ZINC06809356