MMsINC Database Search


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MMsINC code: MMs03767886

Type: Neutral
Formula: C₉H₁₈N₂-2

SMILES:

[NH-]C1C(CC(CC1[NH-])C)(C)C

InChI:

InChI=1/C9H18N2/c1-6-4-7(10)8(11)9(2,3)5-6/h6-8,10-11H,4-5H2,1-3H3/q-2/t6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1792 kcal/mol

Physical Properties
Molecular Weight: 154.257 g/mol	logS: -0.89672	SlogP: 1.7455	Reactive groups: 0

Topological Properties
Globularity: 0.298676	Sterimol/B1: 2.96369	Sterimol/B2: 3.15218	Sterimol/B3: 3.57015
Sterimol/B4: 6.10497	Sterimol/L: 9.67319

Surface and Volume Properties
Accessible surface: 352.166	Positive charged surface: 249.383	Negative charged surface: 102.783	Volume: 175
Hydrophobic surface: 211.677	Hydrophilic surface: 140.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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: no related molecules available.