MMsINC Database Search


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MMsINC code: MMs02485582

Type: Neutral
Formula: C₁₁H₁₄N+

SMILES:

[NH2+]1CC=CC1Cc1ccccc1

InChI:

InChI=1/C11H13N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-7,11-12H,8-9H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0238 kcal/mol

Physical Properties
Molecular Weight: 160.24 g/mol	logS: -1.81712	SlogP: 0.73087	Reactive groups: 0

Topological Properties
Globularity: 0.135666	Sterimol/B1: 2.80782	Sterimol/B2: 3.34839	Sterimol/B3: 3.61138
Sterimol/B4: 3.99272	Sterimol/L: 12.2229

Surface and Volume Properties
Accessible surface: 375.731	Positive charged surface: 257.397	Negative charged surface: 118.334	Volume: 180.875
Hydrophobic surface: 301.376	Hydrophilic surface: 74.355

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

MMs02485583
NCID-ZINC05665052