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PUBCHEM-ZINC02047676

MMsINC code: MMs02865507

Type: Neutral
Formula: C₉H₁₇N

SMILES:

N1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9388 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.242 g/mol	logS: -1.06755	SlogP: 1.7845	Reactive groups: 0

Topological Properties
Globularity: 0.788106	Sterimol/B1: 2.37792	Sterimol/B2: 3.43178	Sterimol/B3: 4.18947
Sterimol/B4: 5.5493	Sterimol/L: 8.15509

Surface and Volume Properties
Accessible surface: 326.479	Positive charged surface: 247.154	Negative charged surface: 79.3249	Volume: 160.25
Hydrophobic surface: 253.975	Hydrophilic surface: 72.504

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

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Ions/Tautomers related molecules

MMs02865508
PUBCHEM-ZINC02047676