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MMsINC code: MMs03957590

Type: Neutral
Formula: C₁₄H₂₁N

SMILES:

N1(CCCCC1)CC(C)c1ccccc1

InChI:

InChI=1/C14H21N/c1-13(14-8-4-2-5-9-14)12-15-10-6-3-7-11-15/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9865 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.27372	SlogP: 3.276	Reactive groups: 0

Topological Properties
Globularity: 0.105753	Sterimol/B1: 2.18813	Sterimol/B2: 3.28235	Sterimol/B3: 4.26824
Sterimol/B4: 5.1942	Sterimol/L: 14.1739

Surface and Volume Properties
Accessible surface: 450.624	Positive charged surface: 325.326	Negative charged surface: 125.299	Volume: 233.875
Hydrophobic surface: 431.085	Hydrophilic surface: 19.539

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

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Ions/Tautomers related molecules

MMs03957591
VITASM-ZINC04695084