MMsINC Database Search


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

MMsINC code: MMs02234033

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)C(C(O)(c1ccccc1)c1ncccc1)C

InChI:

InChI=1/C18H22N2O2/c1-15(20-11-13-22-14-12-20)18(21,16-7-3-2-4-8-16)17-9-5-6-10-19-17/h2-10,15,21H,11-14H2,1H3/p+1/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.874 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -2.31077	SlogP: 0.9326	Reactive groups: 0

Topological Properties
Globularity: 0.194738	Sterimol/B1: 2.15068	Sterimol/B2: 3.58127	Sterimol/B3: 4.16275
Sterimol/B4: 9.0839	Sterimol/L: 13.7244

Surface and Volume Properties
Accessible surface: 522.505	Positive charged surface: 375.768	Negative charged surface: 146.737	Volume: 310.125
Hydrophobic surface: 461.643	Hydrophilic surface: 60.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02234032
NCID-ZINC01575104