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PUBCHEM-ZINC02041152

MMsINC code: MMs02863045

Type: Neutral
Formula: C₉H₁₉N

SMILES:

N(C(CC1CCCC1)C)C

InChI:

InChI=1/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8203 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.258 g/mol	logS: -2.17251	SlogP: 2.1746	Reactive groups: 0

Topological Properties
Globularity: 0.11591	Sterimol/B1: 2.44283	Sterimol/B2: 2.69226	Sterimol/B3: 3.19677
Sterimol/B4: 5.53556	Sterimol/L: 10.7582

Surface and Volume Properties
Accessible surface: 363.548	Positive charged surface: 307.744	Negative charged surface: 55.8049	Volume: 172.875
Hydrophobic surface: 328.792	Hydrophilic surface: 34.756

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

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Ions/Tautomers related molecules

MMs02863046
PUBCHEM-ZINC02041152