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MMsINC code: MMs02377992

Type: Tautomer
Formula: C₁₅H₂₅N

SMILES:

N(C(CCCC)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C15H25N/c1-5-6-12-14(16-15(2,3)4)13-10-8-7-9-11-13/h7-11,14,16H,5-6,12H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8624 kcal/mol

Physical Properties
Molecular Weight: 219.372 g/mol	logS: -3.66643	SlogP: 4.4015	Reactive groups: 0

Topological Properties
Globularity: 0.180428	Sterimol/B1: 2.91489	Sterimol/B2: 3.62493	Sterimol/B3: 3.79
Sterimol/B4: 6.99065	Sterimol/L: 13.507

Surface and Volume Properties
Accessible surface: 482.531	Positive charged surface: 335.966	Negative charged surface: 146.566	Volume: 261.375
Hydrophobic surface: 406.232	Hydrophilic surface: 76.299

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:

MMs02377991
NCID-ZINC02024522