MMsINC Database Search


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MMsINC code: MMs01533539

Type: Neutral
Formula: C₉H₁₅N₂+

SMILES:

[NH2+]1CCCC1c1n(ccc1)C

InChI:

InChI=1/C9H14N2/c1-11-7-3-5-9(11)8-4-2-6-10-8/h3,5,7-8,10H,2,4,6H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.89263 kcal/mol

Physical Properties
Molecular Weight: 151.233 g/mol	logS: -0.14352	SlogP: 0.8781	Reactive groups: 0

Topological Properties
Globularity: 0.164745	Sterimol/B1: 1.97562	Sterimol/B2: 3.12164	Sterimol/B3: 3.59396
Sterimol/B4: 6.0008	Sterimol/L: 10.5883

Surface and Volume Properties
Accessible surface: 362.282	Positive charged surface: 284.704	Negative charged surface: 77.5775	Volume: 169.25
Hydrophobic surface: 292.652	Hydrophilic surface: 69.63

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

MMs01533540
ENAMINE-ZINC04205172