MMsINC Database Search


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

MMsINC code: MMs01147509

Type: Ionized
Formula: C₂₇H₂₉N₄O+

SMILES:

O=C(N(Cc1ccccc1)CC[NH+](C)C)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H28N4O/c1-29(2)18-19-30(21-22-12-6-3-7-13-22)27(32)26-20-25(23-14-8-4-9-15-23)28-31(26)24-16-10-5-11-17-24/h3-17,20H,18-19,21H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8828 kcal/mol

Physical Properties
Molecular Weight: 425.556 g/mol	logS: -5.76843	SlogP: 3.5926	Reactive groups: 0

Topological Properties
Globularity: 0.200573	Sterimol/B1: 2.02453	Sterimol/B2: 3.51531	Sterimol/B3: 7.1512
Sterimol/B4: 7.6992	Sterimol/L: 17.8148

Surface and Volume Properties
Accessible surface: 673.503	Positive charged surface: 438.963	Negative charged surface: 234.54	Volume: 444.25
Hydrophobic surface: 599.109	Hydrophilic surface: 74.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01147508
COMGENEX-ZINC04572203