MMsINC Database Search


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MMsINC code: MMs00003668

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[NH3+]CCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0441 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.8507	SlogP: 1.26069	Reactive groups: 0

Topological Properties
Globularity: 0.0534177	Sterimol/B1: 2.17023	Sterimol/B2: 2.75086	Sterimol/B3: 2.79882
Sterimol/B4: 7.17934	Sterimol/L: 11.7379

Surface and Volume Properties
Accessible surface: 407.437	Positive charged surface: 298.247	Negative charged surface: 104.48	Volume: 190.375
Hydrophobic surface: 280.045	Hydrophilic surface: 127.392

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

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

MMs00003669
ACROSORGANICS-ZINC00066085