MMsINC Database Search


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

MMsINC code: MMs00993262

Type: Ionized
Formula: C₁₉H₂₅N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CC[NH+]1CCCCC1C

InChI:

InChI=1/C19H24N4O/c1-13-6-7-16-15(11-13)17-18(21-16)19(24)23(12-20-17)10-9-22-8-4-3-5-14(22)2/h6-7,11-12,14,21H,3-5,8-10H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2567 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -3.85334	SlogP: 2.04922	Reactive groups: 0

Topological Properties
Globularity: 0.0484738	Sterimol/B1: 2.96017	Sterimol/B2: 3.28615	Sterimol/B3: 3.67483
Sterimol/B4: 5.22782	Sterimol/L: 18.9403

Surface and Volume Properties
Accessible surface: 600.477	Positive charged surface: 426.477	Negative charged surface: 168.151	Volume: 330.375
Hydrophobic surface: 471.882	Hydrophilic surface: 128.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00993261
CHEMDIV-ZINC05152209