MMsINC Database Search


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MMsINC code: MMs02863404

Type: Ionized
Formula: C₁₅H₁₈N+

SMILES:

[NH3+]C(C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H17N/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,16H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8291 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.05655	SlogP: 2.4489	Reactive groups: 0

Topological Properties
Globularity: 0.281431	Sterimol/B1: 2.46303	Sterimol/B2: 3.57014	Sterimol/B3: 4.07019
Sterimol/B4: 6.85195	Sterimol/L: 11.9892

Surface and Volume Properties
Accessible surface: 451.187	Positive charged surface: 291.464	Negative charged surface: 159.723	Volume: 242
Hydrophobic surface: 378.649	Hydrophilic surface: 72.538

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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Parent related molecule:

MMs02863403
PUBCHEM-ZINC02042148