MMsINC Database Search


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

MMsINC code: MMs03802916

Type: Ionized
Formula: C₁₈H₂₇N₄O+

SMILES:

O=C(N)c1c(-c2ncccc2)c(n(CCC[NH+](C)C)c1C)CC

InChI:

InChI=1/C18H26N4O/c1-5-15-17(14-9-6-7-10-20-14)16(18(19)23)13(2)22(15)12-8-11-21(3)4/h6-7,9-10H,5,8,11-12H2,1-4H3,(H2,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5613 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -2.01509	SlogP: 1.32079	Reactive groups: 0

Topological Properties
Globularity: 0.112671	Sterimol/B1: 2.29749	Sterimol/B2: 2.57342	Sterimol/B3: 6.08513
Sterimol/B4: 8.40158	Sterimol/L: 16.5068

Surface and Volume Properties
Accessible surface: 605.286	Positive charged surface: 473.949	Negative charged surface: 131.337	Volume: 337.75
Hydrophobic surface: 421.276	Hydrophilic surface: 184.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03802915
PUBCHEM-ZINC06570389