MMsINC Database Search


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

MMsINC code: MMs00309835

Type: Ionized
Formula: C₂₃H₂₈N₅O+

SMILES:

O1CC[NH+](CC1)CCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC=C

InChI:

InChI=1/C23H27N5O/c1-3-7-18-17(2)19(16-24)23-26-20-8-4-5-9-21(20)28(23)22(18)25-10-6-11-27-12-14-29-15-13-27/h3-5,8-9,25H,1,6-7,10-15H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.858 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -4.65165	SlogP: 1.98648	Reactive groups: 0

Topological Properties
Globularity: 0.0628363	Sterimol/B1: 2.54438	Sterimol/B2: 3.51153	Sterimol/B3: 4.75972
Sterimol/B4: 10.6528	Sterimol/L: 18.1057

Surface and Volume Properties
Accessible surface: 691.117	Positive charged surface: 476.3	Negative charged surface: 214.817	Volume: 402.125
Hydrophobic surface: 509.101	Hydrophilic surface: 182.016

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:

MMs00309834
ASINEX-ZINC04136888