MMsINC Database Search


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

MMsINC code: MMs01062091

Type: Ionized
Formula: C₂₀H₃₀N₅O+

SMILES:

O=C(NCCN1CC[NH+](CC1)C)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C20H29N5O/c1-4-16-17(5-2)23-19-14-15(6-7-18(19)22-16)20(26)21-8-9-25-12-10-24(3)11-13-25/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4586 kcal/mol

Physical Properties
Molecular Weight: 356.494 g/mol	logS: -1.78076	SlogP: 0.31464	Reactive groups: 0

Topological Properties
Globularity: 0.026737	Sterimol/B1: 2.74161	Sterimol/B2: 2.9534	Sterimol/B3: 4.03485
Sterimol/B4: 6.52197	Sterimol/L: 21.4642

Surface and Volume Properties
Accessible surface: 687.083	Positive charged surface: 544.005	Negative charged surface: 143.078	Volume: 372.625
Hydrophobic surface: 520.589	Hydrophilic surface: 166.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01062090
CHEMDIV-ZINC06917921