MMsINC Database Search


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

MMsINC code: MMs02614042

Type: Ionized
Formula: C₁₈H₂₅N₄O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncc(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C18H24N4O/c1-15-3-5-16(6-4-15)17-13-20-18(21-14-17)19-7-2-8-22-9-11-23-12-10-22/h3-6,13-14H,2,7-12H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8587 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -3.95299	SlogP: 1.16912	Reactive groups: 0

Topological Properties
Globularity: 0.0231088	Sterimol/B1: 3.10485	Sterimol/B2: 3.15226	Sterimol/B3: 3.33363
Sterimol/B4: 4.32918	Sterimol/L: 21.2038

Surface and Volume Properties
Accessible surface: 628.904	Positive charged surface: 493.896	Negative charged surface: 128.488	Volume: 329.125
Hydrophobic surface: 531.384	Hydrophilic surface: 97.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02614041
PEAKDALE-ZINC01736341