MMsINC Database Search


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

MMsINC code: MMs00304084

Type: Ionized
Formula: C₂₃H₂₉N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)NCC[NH+](CC)CC)Cc1ccccc1

InChI:

InChI=1/C23H28N4O2/c1-3-26(4-2)15-14-24-22(28)16-21-19-12-8-9-13-20(19)23(29)27(25-21)17-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.344 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -4.43577	SlogP: 1.7441	Reactive groups: 0

Topological Properties
Globularity: 0.0636538	Sterimol/B1: 3.07091	Sterimol/B2: 4.27171	Sterimol/B3: 4.9452
Sterimol/B4: 8.19329	Sterimol/L: 17.4081

Surface and Volume Properties
Accessible surface: 697.779	Positive charged surface: 461.845	Negative charged surface: 235.935	Volume: 405.75
Hydrophobic surface: 551.951	Hydrophilic surface: 145.828

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:

MMs00304083
ASINEX-ZINC04109137