MMsINC Database Search


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

COMGENEX-ZINC04157699

MMsINC code: MMs01129764

Type: Ionized
Formula: C₂₁H₃₀N₃O₃+

SMILES:

O(C)c1ccccc1CC=1NC(=O)C2=C(N=1)CC[NH+](C2)CC(O)CCCC

InChI:

InChI=1/C21H29N3O3/c1-3-4-8-16(25)13-24-11-10-18-17(14-24)21(26)23-20(22-18)12-15-7-5-6-9-19(15)27-2/h5-7,9,16,25H,3-4,8,10-14H2,1-2H3,(H,22,23,26)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8624 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.11588	SlogP: 0.85977	Reactive groups: 0

Topological Properties
Globularity: 0.0747329	Sterimol/B1: 2.46671	Sterimol/B2: 4.40122	Sterimol/B3: 5.17424
Sterimol/B4: 7.64397	Sterimol/L: 19.463

Surface and Volume Properties
Accessible surface: 688.776	Positive charged surface: 525.104	Negative charged surface: 163.672	Volume: 380.25
Hydrophobic surface: 558.178	Hydrophilic surface: 130.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01129763
COMGENEX-ZINC04157699