MMsINC Database Search


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

MMsINC code: MMs00436554

Type: Ionized
Formula: C₂₀H₃₀ClN₄O+

SMILES:

Clc1nc2c(cc(OC)cc2)c(N2CCCCC2)c1C[NH2+]CCN(C)C

InChI:

InChI=1/C20H29ClN4O/c1-24(2)12-9-22-14-17-19(25-10-5-4-6-11-25)16-13-15(26-3)7-8-18(16)23-20(17)21/h7-8,13,22H,4-6,9-12,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0189 kcal/mol

Physical Properties
Molecular Weight: 377.94 g/mol	logS: -3.36491	SlogP: 2.7785	Reactive groups: 0

Topological Properties
Globularity: 0.0909408	Sterimol/B1: 2.32056	Sterimol/B2: 5.06315	Sterimol/B3: 5.71393
Sterimol/B4: 6.51818	Sterimol/L: 18.2799

Surface and Volume Properties
Accessible surface: 656.401	Positive charged surface: 510.626	Negative charged surface: 141.86	Volume: 384.25
Hydrophobic surface: 593.746	Hydrophilic surface: 62.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00436553
ASINEX-ZINC05017421