MMsINC Database Search


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

MMsINC code: MMs01093021

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=C(N)C(NC(=O)C([NH3+])Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6213 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.36738	SlogP: 0.05234	Reactive groups: 0

Topological Properties
Globularity: 0.154495	Sterimol/B1: 3.56214	Sterimol/B2: 4.61283	Sterimol/B3: 5.74175
Sterimol/B4: 6.09277	Sterimol/L: 14.3778

Surface and Volume Properties
Accessible surface: 570.059	Positive charged surface: 365.35	Negative charged surface: 204.709	Volume: 318.5
Hydrophobic surface: 397.184	Hydrophilic surface: 172.875

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

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:

MMs01093020
CHEMSTAR-ZINC04064853