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MMsINC code: MMs02550587

Type: Neutral
Formula: C₁₈H₂₄N+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H23N/c1-14(2)17-11-9-16(10-12-17)13-19-15(3)18-7-5-4-6-8-18/h4-12,14-15,19H,13H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7848 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -4.70046	SlogP: 3.9965	Reactive groups: 0

Topological Properties
Globularity: 0.0898237	Sterimol/B1: 3.11526	Sterimol/B2: 4.46285	Sterimol/B3: 4.67035
Sterimol/B4: 4.78057	Sterimol/L: 15.8766

Surface and Volume Properties
Accessible surface: 555.144	Positive charged surface: 368.13	Negative charged surface: 187.013	Volume: 293.25
Hydrophobic surface: 482.334	Hydrophilic surface: 72.81

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

MMs02550588
OAKWOOD-ZINC04267247