MMsINC Database Search


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

MMsINC code: MMs01036843

Type: Ionized
Formula: C₂₁H₃₁N₄O+

SMILES:

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

InChI:

InChI=1/C21H30N4O/c1-4-6-10-24(11-7-5-2)12-13-25-15-22-19-17-14-16(3)8-9-18(17)23-20(19)21(25)26/h8-9,14-15,23H,4-7,10-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0429 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -4.86038	SlogP: 3.07702	Reactive groups: 0

Topological Properties
Globularity: 0.0389859	Sterimol/B1: 2.20824	Sterimol/B2: 3.24096	Sterimol/B3: 3.55774
Sterimol/B4: 10.8987	Sterimol/L: 19.2088

Surface and Volume Properties
Accessible surface: 700.081	Positive charged surface: 505.791	Negative charged surface: 188.826	Volume: 380.875
Hydrophobic surface: 549.904	Hydrophilic surface: 150.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01036842
CHEMDIV-ZINC06809319