MMsINC Database Search


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

MMsINC code: MMs02543891

Type: Ionized
Formula: C₁₈H₂₀ClN₄+

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC=C2)c1CN1CC[NH2+]CC1

InChI:

InChI=1/C18H19ClN4/c19-15-6-4-14(5-7-15)18-16(13-22-11-8-20-9-12-22)23-10-2-1-3-17(23)21-18/h1-7,10,20H,8-9,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4753 kcal/mol

Physical Properties
Molecular Weight: 327.839 g/mol	logS: -3.66095	SlogP: 2.3464	Reactive groups: 0

Topological Properties
Globularity: 0.13807	Sterimol/B1: 3.12086	Sterimol/B2: 3.86549	Sterimol/B3: 4.22241
Sterimol/B4: 8.46809	Sterimol/L: 13.191

Surface and Volume Properties
Accessible surface: 562.71	Positive charged surface: 353.381	Negative charged surface: 209.329	Volume: 319.5
Hydrophobic surface: 484.123	Hydrophilic surface: 78.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02543889
OAKWOOD-ZINC02510928