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NCID-ZINC04758535

MMsINC code: MMs02400800

Type: Tautomer
Formula: C₈H₁₇N

SMILES:

N1C(CC(CC1C)C)C

InChI:

InChI=1/C8H17N/c1-6-4-7(2)9-8(3)5-6/h6-9H,4-5H2,1-3H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.04 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 127.231 g/mol	logS: -1.28127	SlogP: 1.7829	Reactive groups: 0

Topological Properties
Globularity: 0.283723	Sterimol/B1: 2.25986	Sterimol/B2: 2.82289	Sterimol/B3: 3.39804
Sterimol/B4: 5.81752	Sterimol/L: 9.71192

Surface and Volume Properties
Accessible surface: 332.786	Positive charged surface: 258.093	Negative charged surface: 74.6926	Volume: 153.5
Hydrophobic surface: 252.305	Hydrophilic surface: 80.481

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

MMs02400799
NCID-ZINC04758535