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NCID-ZINC01707989

MMsINC code: MMs02336003

Type: Tautomer
Formula: C₁₃H₂₉N

SMILES:

N(CCC(CCCC)(CC)CC)(C)C

InChI:

InChI=1/C13H29N/c1-6-9-10-13(7-2,8-3)11-12-14(4)5/h6-12H2,1-5H3

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8599 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 199.382 g/mol	logS: -4.13917	SlogP: 3.9347	Reactive groups: 0

Topological Properties
Globularity: 0.112083	Sterimol/B1: 3.18638	Sterimol/B2: 3.38968	Sterimol/B3: 4.3982
Sterimol/B4: 5.23856	Sterimol/L: 14.5971

Surface and Volume Properties
Accessible surface: 461.8	Positive charged surface: 373.469	Negative charged surface: 88.3309	Volume: 250.25
Hydrophobic surface: 396.86	Hydrophilic surface: 64.94

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

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:

MMs02336002
NCID-ZINC01707989