MMsINC Database Search


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MMsINC code: MMs02849032

Type: Neutral
Formula: C₁₅H₂₂N₂

SMILES:

[nH]1cc(c2c1cccc2)CCCCCCCN

InChI:

InChI=1/C15H22N2/c16-11-7-3-1-2-4-8-13-12-17-15-10-6-5-9-14(13)15/h5-6,9-10,12,17H,1-4,7-8,11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0308 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -3.35037	SlogP: 3.61957	Reactive groups: 0

Topological Properties
Globularity: 0.0433747	Sterimol/B1: 2.52765	Sterimol/B2: 3.12954	Sterimol/B3: 3.23015
Sterimol/B4: 6.85506	Sterimol/L: 17.3268

Surface and Volume Properties
Accessible surface: 523.61	Positive charged surface: 378.545	Negative charged surface: 140.346	Volume: 258
Hydrophobic surface: 409.322	Hydrophilic surface: 114.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02849033
PUBCHEM-ZINC02010881