MMsINC Database Search


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MMsINC code: MMs02549947

Type: Neutral
Formula: C₁₀H₁₅N₂+

SMILES:

[NH2+]1CC(Nc2ccccc2)CC1

InChI:

InChI=1/C10H14N2/c1-2-4-9(5-3-1)12-10-6-7-11-8-10/h1-5,10-12H,6-8H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4782 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -1.2745	SlogP: 0.4342	Reactive groups: 0

Topological Properties
Globularity: 0.122753	Sterimol/B1: 3.00199	Sterimol/B2: 3.5573	Sterimol/B3: 3.56625
Sterimol/B4: 3.99136	Sterimol/L: 12.0857

Surface and Volume Properties
Accessible surface: 376.438	Positive charged surface: 285.357	Negative charged surface: 91.0811	Volume: 180.125
Hydrophobic surface: 304.868	Hydrophilic surface: 71.57

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02549948
OAKWOOD-ZINC04245544