MMsINC Database Search


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MMsINC code: MMs00446236

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]C(Cc1c2cc(ccc2[nH]c1)C)C

InChI:

InChI=1/C12H16N2/c1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13/h3-5,7,9,14H,6,13H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6454 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.17791	SlogP: 1.64919	Reactive groups: 0

Topological Properties
Globularity: 0.0960012	Sterimol/B1: 2.2747	Sterimol/B2: 3.29994	Sterimol/B3: 3.3957
Sterimol/B4: 7.19801	Sterimol/L: 11.8442

Surface and Volume Properties
Accessible surface: 421.339	Positive charged surface: 298.965	Negative charged surface: 118.484	Volume: 210.5
Hydrophobic surface: 303.467	Hydrophilic surface: 117.872

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

MMs00446237
AURORAFEINCHEMIE-ZINC00204385