MMsINC Database Search


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

CHEMDIV-ZINC06920030

MMsINC code: MMs01063083

Type: Ionized
Formula: C₂₃H₃₀N₅O₂+

SMILES:

O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H29N5O2/c1-26-17-22(29)25-20-15-19(7-8-21(20)26)23(30)24-9-10-27-11-13-28(14-12-27)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16-17H2,1H3,(H,24,30)(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.659 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.526 g/mol	logS: -3.49748	SlogP: 0.4718	Reactive groups: 0

Topological Properties
Globularity: 0.0293577	Sterimol/B1: 3.20517	Sterimol/B2: 3.41168	Sterimol/B3: 4.13807
Sterimol/B4: 6.62702	Sterimol/L: 21.7906

Surface and Volume Properties
Accessible surface: 724.982	Positive charged surface: 542.859	Negative charged surface: 182.123	Volume: 411.25
Hydrophobic surface: 576.182	Hydrophilic surface: 148.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01063082
CHEMDIV-ZINC06920030