MMsINC Database Search


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

MMsINC code: MMs00522705

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCCCC1

InChI:

InChI=1/C21H23ClN4O/c1-25-19-10-9-17(23-21(27)15-5-7-16(22)8-6-15)13-18(19)24-20(25)14-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2156 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -4.86029	SlogP: 5.0905	Reactive groups: 0

Topological Properties
Globularity: 0.0270975	Sterimol/B1: 2.31271	Sterimol/B2: 2.85426	Sterimol/B3: 4.20809
Sterimol/B4: 7.58294	Sterimol/L: 21.2671

Surface and Volume Properties
Accessible surface: 656.181	Positive charged surface: 416.891	Negative charged surface: 239.29	Volume: 366.125
Hydrophobic surface: 596.54	Hydrophilic surface: 59.641

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00522706
CHEMBLOCK-ZINC01428974