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PUBCHEM-ZINC03733708

MMsINC code: MMs03062465

Type: Neutral
Formula: C₉H₁₉N

SMILES:

N1CCC(C)C1CCCC

InChI:

InChI=1/C9H19N/c1-3-4-5-9-8(2)6-7-10-9/h8-10H,3-7H2,1-2H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8545 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.258 g/mol	logS: -1.67105	SlogP: 2.1746	Reactive groups: 0

Topological Properties
Globularity: 0.0983242	Sterimol/B1: 2.78767	Sterimol/B2: 3.25811	Sterimol/B3: 3.47522
Sterimol/B4: 4.33593	Sterimol/L: 12.0287

Surface and Volume Properties
Accessible surface: 371.985	Positive charged surface: 305.346	Negative charged surface: 66.6396	Volume: 173.375
Hydrophobic surface: 310.878	Hydrophilic surface: 61.107

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

MMs03062466
PUBCHEM-ZINC03733708