MMsINC Database Search


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

MMsINC code: MMs02378173

Type: Ionized
Formula: C₂₄H₂₇N₆O+

SMILES:

OCCn1c2ncnc(N3CC[NH+](CC3)C(c3ccccc3)c3ccccc3)c2nc1

InChI:

InChI=1/C24H26N6O/c31-16-15-30-18-27-21-23(25-17-26-24(21)30)29-13-11-28(12-14-29)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,22,31H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.884 kcal/mol

Physical Properties
Molecular Weight: 415.521 g/mol	logS: -4.96022	SlogP: 1.675	Reactive groups: 0

Topological Properties
Globularity: 0.05739	Sterimol/B1: 2.48789	Sterimol/B2: 3.52555	Sterimol/B3: 4.1994
Sterimol/B4: 9.29638	Sterimol/L: 19.1485

Surface and Volume Properties
Accessible surface: 712.664	Positive charged surface: 530.296	Negative charged surface: 182.367	Volume: 415.625
Hydrophobic surface: 572.514	Hydrophilic surface: 140.15

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:

MMs02378172
NCID-ZINC02026134