MMsINC Database Search


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MMsINC code: MMs02429601

Type: Neutral
Formula: C₂₇H₂₁N

SMILES:

N#CC(C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H21N/c28-21-26(22-13-5-1-6-14-22)27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26H/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.787 kcal/mol

Physical Properties
Molecular Weight: 359.472 g/mol	logS: -6.78613	SlogP: 6.32838	Reactive groups: 0

Topological Properties
Globularity: 0.393585	Sterimol/B1: 3.50516	Sterimol/B2: 5.90734	Sterimol/B3: 6.08858
Sterimol/B4: 6.10548	Sterimol/L: 14.2657

Surface and Volume Properties
Accessible surface: 572.825	Positive charged surface: 316.634	Negative charged surface: 256.192	Volume: 369
Hydrophobic surface: 528.111	Hydrophilic surface: 44.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.