MMsINC Database Search


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

CHEMDIV-ZINC02926062

MMsINC code: MMs00892384

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc2ncn(c2cc1)-c1ccccc1OC

InChI:

InChI=1/C22H26N4O3/c1-28-21-6-3-2-5-20(21)26-16-24-18-15-17(7-8-19(18)26)22(27)23-9-4-10-25-11-13-29-14-12-25/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.337 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.08571	SlogP: 1.0691	Reactive groups: 0

Topological Properties
Globularity: 0.0363683	Sterimol/B1: 1.969	Sterimol/B2: 3.03219	Sterimol/B3: 4.55517
Sterimol/B4: 7.76712	Sterimol/L: 21.0493

Surface and Volume Properties
Accessible surface: 701.275	Positive charged surface: 529.421	Negative charged surface: 171.854	Volume: 394
Hydrophobic surface: 588.551	Hydrophilic surface: 112.724

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:

MMs00892383
CHEMDIV-ZINC02926062