MMsINC Database Search


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MMsINC code: MMs00051516

Type: Neutral
Formula: C₁₂H₂₅N₃

SMILES:

N1CCN(CC1)CCCN1CCCCC1

InChI:

InChI=1/C12H25N3/c1-2-7-14(8-3-1)9-4-10-15-11-5-13-6-12-15/h13H,1-12H2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1131 kcal/mol

Physical Properties
Molecular Weight: 211.353 g/mol	logS: -0.25802	SlogP: 0.7676	Reactive groups: 0

Topological Properties
Globularity: 0.0758874	Sterimol/B1: 2.89996	Sterimol/B2: 2.97199	Sterimol/B3: 3.63341
Sterimol/B4: 3.91303	Sterimol/L: 14.5745

Surface and Volume Properties
Accessible surface: 475.136	Positive charged surface: 436.789	Negative charged surface: 38.3465	Volume: 238.625
Hydrophobic surface: 440.25	Hydrophilic surface: 34.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00051518
APOLLO-ZINC02379474