MMsINC Database Search


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

MMsINC code: MMs01159425

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NCC[NH+](C)C)-c2ccccc2)cc1

InChI:

InChI=1/C21H24N4O2/c1-24(2)14-13-22-21(26)20-15-19(16-7-5-4-6-8-16)23-25(20)17-9-11-18(27-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1154 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.1569	SlogP: 1.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0570585	Sterimol/B1: 2.18416	Sterimol/B2: 5.13934	Sterimol/B3: 7.06605
Sterimol/B4: 9.57468	Sterimol/L: 16.7357

Surface and Volume Properties
Accessible surface: 680.188	Positive charged surface: 481.931	Negative charged surface: 198.257	Volume: 372
Hydrophobic surface: 561.279	Hydrophilic surface: 118.909

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:

MMs01159424
COMGENEX-ZINC04779944