MMsINC Database Search


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

CHEMDIV-ZINC04760943

MMsINC code: MMs00948363

Type: Ionized
Formula: C₂₆H₃₅N₄O₂+

SMILES:

O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCC[NH+](CCC)CCC

InChI:

InChI=1/C26H34N4O2/c1-4-16-30(17-5-2)18-10-15-27-26(31)22-19-28-25(21-12-7-6-11-20(21)22)29-23-13-8-9-14-24(23)32-3/h6-9,11-14,19H,4-5,10,15-18H2,1-3H3,(H,27,31)(H,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0009 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 435.592 g/mol	logS: -5.26594	SlogP: 3.8118	Reactive groups: 0

Topological Properties
Globularity: 0.0461002	Sterimol/B1: 2.54958	Sterimol/B2: 5.60429	Sterimol/B3: 6.28351
Sterimol/B4: 7.08993	Sterimol/L: 21.8968

Surface and Volume Properties
Accessible surface: 827.386	Positive charged surface: 596.851	Negative charged surface: 219.352	Volume: 459.5
Hydrophobic surface: 709.362	Hydrophilic surface: 118.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00948362
CHEMDIV-ZINC04760943