MMsINC Database Search


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

MMsINC code: MMs02353792

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

OC(C[NH+](C)C)c1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C16H19NO/c1-17(2)10-15(18)13-9-8-12-7-6-11-4-3-5-14(13)16(11)12/h3-5,8-9,15,18H,6-7,10H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5373 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.75308	SlogP: 1.21174	Reactive groups: 0

Topological Properties
Globularity: 0.070815	Sterimol/B1: 2.41062	Sterimol/B2: 3.96182	Sterimol/B3: 4.87547
Sterimol/B4: 6.14881	Sterimol/L: 13.9466

Surface and Volume Properties
Accessible surface: 485.301	Positive charged surface: 363.511	Negative charged surface: 110.588	Volume: 258.875
Hydrophobic surface: 400.598	Hydrophilic surface: 84.703

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

MMs02353791
NCID-ZINC01730924