MMsINC Database Search


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MMsINC code: MMs02299093

Type: Neutral
Formula: C₉H₂₂N₂

SMILES:

N(C(C(CC)CN)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/t8-,9+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6495 kcal/mol

Physical Properties
Molecular Weight: 158.289 g/mol	logS: -1.0118	SlogP: 1.3594	Reactive groups: 0

Topological Properties
Globularity: 0.356381	Sterimol/B1: 2.35196	Sterimol/B2: 3.62507	Sterimol/B3: 4.81467
Sterimol/B4: 6.5831	Sterimol/L: 11.1129

Surface and Volume Properties
Accessible surface: 400.161	Positive charged surface: 334.24	Negative charged surface: 65.9213	Volume: 193.5
Hydrophobic surface: 284.883	Hydrophilic surface: 115.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02299095
NCID-ZINC01662279