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NCID-ZINC01698140

MMsINC code: MMs02328508

Type: Tautomer
Formula: C₁₀H₁₉N

SMILES:

N1CCC2(CC(CC2)C)CC1

InChI:

InChI=1/C10H19N/c1-9-2-3-10(8-9)4-6-11-7-5-10/h9,11H,2-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2971 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.269 g/mol	logS: -2.58569	SlogP: 2.1762	Reactive groups: 0

Topological Properties
Globularity: 0.242879	Sterimol/B1: 2.90353	Sterimol/B2: 3.60545	Sterimol/B3: 3.64911
Sterimol/B4: 4.08555	Sterimol/L: 10.8736

Surface and Volume Properties
Accessible surface: 356.531	Positive charged surface: 297.714	Negative charged surface: 58.8174	Volume: 177.125
Hydrophobic surface: 307.768	Hydrophilic surface: 48.763

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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Parent related molecule:

MMs02328507
NCID-ZINC01698140