MMsINC Database Search


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MMsINC code: MMs03878822

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

n1ccc(cc1)CNCCCCC

InChI:

InChI=1/C11H18N2/c1-2-3-4-7-13-10-11-5-8-12-9-6-11/h5-6,8-9,13H,2-4,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7523 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.42666	SlogP: 2.6278	Reactive groups: 0

Topological Properties
Globularity: 0.0555244	Sterimol/B1: 2.81603	Sterimol/B2: 3.31835	Sterimol/B3: 3.58617
Sterimol/B4: 3.65392	Sterimol/L: 15.2171

Surface and Volume Properties
Accessible surface: 444.711	Positive charged surface: 356.05	Negative charged surface: 88.6611	Volume: 205
Hydrophobic surface: 383.371	Hydrophilic surface: 61.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03878823
PUBCHEM-ZINC06859312