MMsINC Database Search


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

MMsINC code: MMs01800472

Type: Ionized
Formula: C₂₁H₂₇N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)c1ncccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H26N4O2/c1-16-6-7-18(15-17(16)2)21(27)25-13-11-24(12-14-25)10-9-23-20(26)19-5-3-4-8-22-19/h3-8,15H,9-14H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.887 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -3.23045	SlogP: 0.46914	Reactive groups: 0

Topological Properties
Globularity: 0.0539258	Sterimol/B1: 2.54679	Sterimol/B2: 2.96706	Sterimol/B3: 5.21942
Sterimol/B4: 6.82531	Sterimol/L: 21.2023

Surface and Volume Properties
Accessible surface: 680.142	Positive charged surface: 482.981	Negative charged surface: 197.161	Volume: 375.125
Hydrophobic surface: 563.077	Hydrophilic surface: 117.065

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:

MMs01800471
IBS-ZINC02200746