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MMsINC code: MMs02289138

Type: Neutral
Formula: C₁₅H₁₈N+

SMILES:

[NH2+](C(Cc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H17N/c1-16-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9199 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -2.93036	SlogP: 2.25907	Reactive groups: 0

Topological Properties
Globularity: 0.129066	Sterimol/B1: 2.05947	Sterimol/B2: 2.42126	Sterimol/B3: 4.70163
Sterimol/B4: 6.2488	Sterimol/L: 14.4669

Surface and Volume Properties
Accessible surface: 460.697	Positive charged surface: 300.24	Negative charged surface: 160.457	Volume: 242.125
Hydrophobic surface: 417.711	Hydrophilic surface: 42.986

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

MMs02289139
NCID-ZINC01649100