MMsINC Database Search


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MMsINC code: MMs00350755

Type: Neutral
Formula: C₁₃H₂₁N₃

SMILES:

n1ccn(c1)CCCNCC1CCC=CC1

InChI:

InChI=1/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2/t13-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7016 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -0.86187	SlogP: 2.4855	Reactive groups: 0

Topological Properties
Globularity: 0.0458309	Sterimol/B1: 3.06247	Sterimol/B2: 3.10751	Sterimol/B3: 3.31504
Sterimol/B4: 4.77621	Sterimol/L: 16.0658

Surface and Volume Properties
Accessible surface: 495.25	Positive charged surface: 395.308	Negative charged surface: 99.9417	Volume: 241.75
Hydrophobic surface: 413.805	Hydrophilic surface: 81.445

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

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

MMs00350757
ASINEX-ZINC04540755