MMsINC Database Search


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MMsINC code: MMs02441803

Type: Tautomer
Formula: C₁₁H₂₁N

SMILES:

N1C(CC)C(CC1(C)C)=C(C)C

InChI:

InChI=1/C11H21N/c1-6-10-9(8(2)3)7-11(4,5)12-10/h10,12H,6-7H2,1-5H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2882 kcal/mol

Physical Properties
Molecular Weight: 167.296 g/mol	logS: -1.73826	SlogP: 2.8733	Reactive groups: 0

Topological Properties
Globularity: 0.237465	Sterimol/B1: 2.12712	Sterimol/B2: 3.07923	Sterimol/B3: 3.7768
Sterimol/B4: 7.86066	Sterimol/L: 10.5994

Surface and Volume Properties
Accessible surface: 408.553	Positive charged surface: 296.861	Negative charged surface: 111.692	Volume: 203.625
Hydrophobic surface: 332.096	Hydrophilic surface: 76.457

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

search links for this molecule:

Parent related molecule:

MMs02441802
NCID-ZINC05105517