MMsINC Database Search


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

MMsINC code: MMs01036907

Type: Neutral
Formula: C₂₃H₂₄ClN₅O

SMILES:

Clc1cc2c3N=CN(CCN4CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4085 kcal/mol

Physical Properties
Molecular Weight: 421.932 g/mol	logS: -4.87137	SlogP: 4.0211	Reactive groups: 0

Topological Properties
Globularity: 0.0368591	Sterimol/B1: 2.45369	Sterimol/B2: 3.57584	Sterimol/B3: 3.75218
Sterimol/B4: 7.12861	Sterimol/L: 21.7518

Surface and Volume Properties
Accessible surface: 712.111	Positive charged surface: 442.118	Negative charged surface: 263.448	Volume: 397.375
Hydrophobic surface: 605.961	Hydrophilic surface: 106.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01036908
CHEMDIV-ZINC06809356