MMsINC Database Search


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

ENAMINE-ZINC04722860

MMsINC code: MMs01551232

Type: Ionized
Formula: C₂₂H₃₀N₅O₂+

SMILES:

O=C(Nc1ccc(cc1)C)N1CC[NH+](CC1)CCNC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H29N5O2/c1-17-3-7-19(8-4-17)24-21(28)23-11-12-26-13-15-27(16-14-26)22(29)25-20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3,(H,25,29)(H2,23,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9808 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -4.13003	SlogP: 1.85754	Reactive groups: 0

Topological Properties
Globularity: 0.0229888	Sterimol/B1: 3.12648	Sterimol/B2: 3.60872	Sterimol/B3: 3.75417
Sterimol/B4: 6.2798	Sterimol/L: 25.6212

Surface and Volume Properties
Accessible surface: 755.111	Positive charged surface: 527.249	Negative charged surface: 227.862	Volume: 406.625
Hydrophobic surface: 625.35	Hydrophilic surface: 129.761

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs01551231
ENAMINE-ZINC04722860