MMsINC Database Search


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

MMsINC code: MMs01966011

Type: Ionized
Formula: C₂₁H₂₈N₅O₂+

SMILES:

O1CC[NH+](CC1)CCn1c2ncnc(Nc3ccc(OC)cc3)c2c(C)c1C

InChI:

InChI=1/C21H27N5O2/c1-15-16(2)26(9-8-25-10-12-28-13-11-25)21-19(15)20(22-14-23-21)24-17-4-6-18(27-3)7-5-17/h4-7,14H,8-13H2,1-3H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8816 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -4.32951	SlogP: 1.98184	Reactive groups: 0

Topological Properties
Globularity: 0.0232444	Sterimol/B1: 2.42253	Sterimol/B2: 3.23205	Sterimol/B3: 3.46055
Sterimol/B4: 8.19682	Sterimol/L: 20.9141

Surface and Volume Properties
Accessible surface: 679.881	Positive charged surface: 530.888	Negative charged surface: 143.514	Volume: 386
Hydrophobic surface: 576.215	Hydrophilic surface: 103.666

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:

MMs01966010
IBS-ZINC06672226