MMsINC Database Search


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

MMsINC code: MMs02318741

Type: Ionized
Formula: C₁₈H₂₈N₃O+

SMILES:

Oc1cc(NC(CCC[NH+](CC)CC)C)c2ncccc2c1

InChI:

InChI=1/C18H27N3O/c1-4-21(5-2)11-7-8-14(3)20-17-13-16(22)12-15-9-6-10-19-18(15)17/h6,9-10,12-14,20,22H,4-5,7-8,11H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3097 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -2.6666	SlogP: 2.4457	Reactive groups: 0

Topological Properties
Globularity: 0.130139	Sterimol/B1: 2.51727	Sterimol/B2: 3.71683	Sterimol/B3: 4.95649
Sterimol/B4: 8.4002	Sterimol/L: 15.7017

Surface and Volume Properties
Accessible surface: 618.042	Positive charged surface: 454.111	Negative charged surface: 157.908	Volume: 329.375
Hydrophobic surface: 472.103	Hydrophilic surface: 145.939

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

MMs02318740
NCID-ZINC01685570