MMsINC Database Search


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

NCID-ZINC01602304

MMsINC code: MMs02255177

Type: Ionized
Formula: C₉H₂₀NO+

SMILES:

OC1CCCCC1[NH2+]C(C)C

InChI:

InChI=1/C9H19NO/c1-7(2)10-8-5-3-4-6-9(8)11/h7-11H,3-6H2,1-2H3/p+1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0771 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.265 g/mol	logS: -0.74089	SlogP: 0.2617	Reactive groups: 0

Topological Properties
Globularity: 0.161514	Sterimol/B1: 2.35931	Sterimol/B2: 3.23311	Sterimol/B3: 4.03364
Sterimol/B4: 4.38096	Sterimol/L: 11.3149

Surface and Volume Properties
Accessible surface: 375.574	Positive charged surface: 302.023	Negative charged surface: 73.5512	Volume: 182.5
Hydrophobic surface: 290.241	Hydrophilic surface: 85.333

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

MMs02255176
NCID-ZINC01602304