MMsINC Database Search


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

MMsINC code: MMs01633001

Type: Neutral
Formula: C₁₇H₂₁N₄O₃+

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(NCC([NH+](C)C)c2ccccc2)cc1

InChI:

InChI=1/C17H20N4O3/c1-20(2)16(12-6-4-3-5-7-12)11-19-14-9-8-13(17(18)22)10-15(14)21(23)24/h3-10,16,19H,11H2,1-2H3,(H2,18,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9459 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.86509	SlogP: 1.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0824733	Sterimol/B1: 2.25438	Sterimol/B2: 3.82888	Sterimol/B3: 5.60504
Sterimol/B4: 5.98819	Sterimol/L: 16.2907

Surface and Volume Properties
Accessible surface: 574.055	Positive charged surface: 355.498	Negative charged surface: 218.557	Volume: 318.125
Hydrophobic surface: 352.854	Hydrophilic surface: 221.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs01633002
ENAMINE-ZINC05688174