MMsINC Database Search


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MMsINC code: MMs03952107

Type: Neutral
Formula: C₁₃H₂₄N₂

SMILES:

N1CCN2C(CCC2)C1C1CCCCC1

InChI:

InChI=1/C13H24N2/c1-2-5-11(6-3-1)13-12-7-4-9-15(12)10-8-14-13/h11-14H,1-10H2/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.73 kcal/mol

Physical Properties
Molecular Weight: 208.349 g/mol	logS: -2.13096	SlogP: 2.0029	Reactive groups: 0

Topological Properties
Globularity: 0.316622	Sterimol/B1: 2.84574	Sterimol/B2: 3.01715	Sterimol/B3: 4.87339
Sterimol/B4: 5.6226	Sterimol/L: 11.2071

Surface and Volume Properties
Accessible surface: 407.658	Positive charged surface: 352.967	Negative charged surface: 54.6906	Volume: 225.125
Hydrophobic surface: 385.742	Hydrophilic surface: 21.916

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

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

MMs03952108
VITASM-ZINC04030562