MMsINC Database Search


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

CHEMDIV-ZINC06912113

MMsINC code: MMs01059875

Type: Ionized
Formula: C₂₆H₃₄N₃O+

SMILES:

O=C(NCC[NH+]1CCC(CC1)Cc1ccccc1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C26H33N3O/c1-19-20(2)28(3)25-10-9-23(18-24(19)25)26(30)27-13-16-29-14-11-22(12-15-29)17-21-7-5-4-6-8-21/h4-10,18,22H,11-17H2,1-3H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5189 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.578 g/mol	logS: -4.83381	SlogP: 3.42171	Reactive groups: 0

Topological Properties
Globularity: 0.0261744	Sterimol/B1: 2.01803	Sterimol/B2: 3.469	Sterimol/B3: 3.98175
Sterimol/B4: 7.57619	Sterimol/L: 22.4119

Surface and Volume Properties
Accessible surface: 760.829	Positive charged surface: 536.33	Negative charged surface: 218.27	Volume: 436.75
Hydrophobic surface: 686.982	Hydrophilic surface: 73.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01059874
CHEMDIV-ZINC06912113