MMsINC Database Search


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

PUBCHEM-ZINC03182237

MMsINC code: MMs03005791

Type: Ionized
Formula: C₉H₂₁N₂O+

SMILES:

O=C(NCCC[NH+](C)C)CCC

InChI:

InChI=1/C9H20N2O/c1-4-6-9(12)10-7-5-8-11(2)3/h4-8H2,1-3H3,(H,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.96245 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.28 g/mol	logS: -0.56273	SlogP: -0.5627	Reactive groups: 0

Topological Properties
Globularity: 0.0351793	Sterimol/B1: 2.56567	Sterimol/B2: 3.08186	Sterimol/B3: 3.21793
Sterimol/B4: 3.95493	Sterimol/L: 15.8342

Surface and Volume Properties
Accessible surface: 445.744	Positive charged surface: 384.811	Negative charged surface: 60.9324	Volume: 202.125
Hydrophobic surface: 315.278	Hydrophilic surface: 130.466

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

MMs03005790
PUBCHEM-ZINC03182237