MMsINC Database Search


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

MMsINC code: MMs00325241

Type: Ionized
Formula: C₂₁H₂₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CC[NH+](CC1)CC=C)C

InChI:

InChI=1/C21H26N6O2/c1-4-9-25-10-12-26(13-11-25)20-22-18-17(19(28)23-21(29)24(18)3)27(20)14-16-8-6-5-7-15(16)2/h4-8H,1,9-14H2,2-3H3,(H,23,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8856 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -4.08386	SlogP: 0.69672	Reactive groups: 0

Topological Properties
Globularity: 0.146221	Sterimol/B1: 2.68367	Sterimol/B2: 3.58926	Sterimol/B3: 5.28239
Sterimol/B4: 7.63706	Sterimol/L: 16.7957

Surface and Volume Properties
Accessible surface: 624.183	Positive charged surface: 445.592	Negative charged surface: 178.591	Volume: 389.125
Hydrophobic surface: 413.047	Hydrophilic surface: 211.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00325240
ASINEX-ZINC04316495