MMsINC Database Search


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

MMsINC code: MMs00398823

Type: Ionized
Formula: C₂₀H₂₇N₆O+

SMILES:

O=C(N(CC=1c2n(nnn2)-c2cc(ccc2C=1)C)CC[NH+](C)C)C1CCC1

InChI:

InChI=1/C20H26N6O/c1-14-7-8-16-12-17(19-21-22-23-26(19)18(16)11-14)13-25(10-9-24(2)3)20(27)15-5-4-6-15/h7-8,11-12,15H,4-6,9-10,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0672 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -2.7346	SlogP: 0.59792	Reactive groups: 0

Topological Properties
Globularity: 0.0694576	Sterimol/B1: 2.53091	Sterimol/B2: 4.80718	Sterimol/B3: 5.71344
Sterimol/B4: 6.13754	Sterimol/L: 16.1396

Surface and Volume Properties
Accessible surface: 634.06	Positive charged surface: 317.051	Negative charged surface: 141.648	Volume: 372.125
Hydrophobic surface: 525.766	Hydrophilic surface: 108.294

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00398822
ASINEX-ZINC04898749