MMsINC Database Search


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MMsINC code: MMs02241894

Type: Tautomer
Formula: C₁₄H₂₁N

SMILES:

N1(CCCCC1CC)Cc1ccccc1

InChI:

InChI=1/C14H21N/c1-2-14-10-6-7-11-15(14)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6298 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.53946	SlogP: 3.7175	Reactive groups: 0

Topological Properties
Globularity: 0.121952	Sterimol/B1: 2.56108	Sterimol/B2: 3.09931	Sterimol/B3: 3.59922
Sterimol/B4: 6.98273	Sterimol/L: 12.671

Surface and Volume Properties
Accessible surface: 442.754	Positive charged surface: 314.925	Negative charged surface: 127.829	Volume: 231
Hydrophobic surface: 415.531	Hydrophilic surface: 27.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02241893
NCID-ZINC01585543