MMsINC Database Search


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MMsINC code: MMs02299090

Type: Neutral
Formula: C₉H₂₄N₂+2

SMILES:

[NH2+](C(C(CC)C[NH3+])CCC)C

InChI:

InChI=1/C9H22N2/c1-4-6-9(11-3)8(5-2)7-10/h8-9,11H,4-7,10H2,1-3H3/p+2/t8-,9-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6347 kcal/mol

Physical Properties
Molecular Weight: 160.305 g/mol	logS: -0.96302	SlogP: -0.3836	Reactive groups: 0

Topological Properties
Globularity: 0.242634	Sterimol/B1: 2.67479	Sterimol/B2: 2.95498	Sterimol/B3: 4.40509
Sterimol/B4: 5.73935	Sterimol/L: 11.9202

Surface and Volume Properties
Accessible surface: 406.132	Positive charged surface: 356.001	Negative charged surface: 50.1305	Volume: 201.125
Hydrophobic surface: 262.766	Hydrophilic surface: 143.366

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

MMs02299091
NCID-ZINC01662278