MMsINC Database Search


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MMsINC code: MMs03241056

Type: Neutral
Formula: C₂₁H₁₉N

SMILES:

n1(c2c(c3c1cccc3)cccc2)C(Cc1ccccc1)C

InChI:

InChI=1/C21H19N/c1-16(15-17-9-3-2-4-10-17)22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16H,15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1311 kcal/mol

Physical Properties
Molecular Weight: 285.39 g/mol	logS: -5.57205	SlogP: 5.69367	Reactive groups: 0

Topological Properties
Globularity: 0.0672315	Sterimol/B1: 2.34322	Sterimol/B2: 4.85048	Sterimol/B3: 5.39769
Sterimol/B4: 6.45178	Sterimol/L: 14.6727

Surface and Volume Properties
Accessible surface: 533.333	Positive charged surface: 278.99	Negative charged surface: 242.685	Volume: 304.75
Hydrophobic surface: 516.538	Hydrophilic surface: 16.795

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.