MMsINC Database Search


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

MMsINC code: MMs01184758

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1ccccc1Cn1ccnc1CN(Cc1ccncc1)C(=O)CC

InChI:

InChI=1/C20H21ClN4O/c1-2-20(26)25(13-16-7-9-22-10-8-16)15-19-23-11-12-24(19)14-17-5-3-4-6-18(17)21/h3-12H,2,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7968 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -2.97615	SlogP: 4.7178	Reactive groups: 0

Topological Properties
Globularity: 0.105447	Sterimol/B1: 2.55703	Sterimol/B2: 3.62629	Sterimol/B3: 5.02865
Sterimol/B4: 9.04245	Sterimol/L: 15.2257

Surface and Volume Properties
Accessible surface: 617.307	Positive charged surface: 394.935	Negative charged surface: 222.372	Volume: 354.875
Hydrophobic surface: 527.344	Hydrophilic surface: 89.963

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.