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NCID-ZINC01618858

MMsINC code: MMs02267496

Type: Tautomer
Formula: C₁₁H₂₁N

SMILES:

N(C(C)C1CCCCC1)C1CC1

InChI:

InChI=1/C11H21N/c1-9(12-11-7-8-11)10-5-3-2-4-6-10/h9-12H,2-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2118 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.296 g/mol	logS: -2.41144	SlogP: 2.7072	Reactive groups: 0

Topological Properties
Globularity: 0.141726	Sterimol/B1: 2.20643	Sterimol/B2: 2.26421	Sterimol/B3: 4.64601
Sterimol/B4: 5.02033	Sterimol/L: 12.418

Surface and Volume Properties
Accessible surface: 405.102	Positive charged surface: 309.661	Negative charged surface: 95.4409	Volume: 200.75
Hydrophobic surface: 338.713	Hydrophilic surface: 66.389

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:

MMs02267495
NCID-ZINC01618858