MMsINC Database Search


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

CHEMDIV-ZINC03044544

MMsINC code: MMs00907314

Type: Ionized
Formula: C₂₅H₂₅N₄O+

SMILES:

O=C(NCC[NH+](Cc1ccccc1)C)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C25H24N4O/c1-29(18-19-7-3-2-4-8-19)16-15-27-25(30)22-17-24(20-11-13-26-14-12-20)28-23-10-6-5-9-21(22)23/h2-14,17H,15-16,18H2,1H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0502 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.502 g/mol	logS: -4.89799	SlogP: 3.0079	Reactive groups: 0

Topological Properties
Globularity: 0.0440649	Sterimol/B1: 2.53534	Sterimol/B2: 5.27123	Sterimol/B3: 5.96327
Sterimol/B4: 8.05711	Sterimol/L: 20.312

Surface and Volume Properties
Accessible surface: 721.818	Positive charged surface: 479.999	Negative charged surface: 232.765	Volume: 409
Hydrophobic surface: 610.26	Hydrophilic surface: 111.558

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:

MMs00907313
CHEMDIV-ZINC03044544