MMsINC Database Search


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

PUBCHEM-ZINC03695241

MMsINC code: MMs03045637

Type: Ionized
Formula: C₂₁H₃₀ClN₄+

SMILES:

Clc1cc(C)c(-n2nc(c3CCCCNc23)C2[NH+](CCCC2)CC)cc1

InChI:

InChI=1/C21H29ClN4/c1-3-25-13-7-5-9-19(25)20-17-8-4-6-12-23-21(17)26(24-20)18-11-10-16(22)14-15(18)2/h10-11,14,19,23H,3-9,12-13H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.071 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.952 g/mol	logS: -4.21002	SlogP: 3.80759	Reactive groups: 0

Topological Properties
Globularity: 0.227892	Sterimol/B1: 2.53095	Sterimol/B2: 5.1576	Sterimol/B3: 7.18917
Sterimol/B4: 8.04964	Sterimol/L: 14.3172

Surface and Volume Properties
Accessible surface: 619.649	Positive charged surface: 434.532	Negative charged surface: 185.117	Volume: 380.5
Hydrophobic surface: 572.508	Hydrophilic surface: 47.141

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

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:

MMs03045636
PUBCHEM-ZINC03695241