MMsINC Database Search


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MMsINC code: MMs02277146

Type: Neutral
Formula: C₂₅H₂₅N

SMILES:

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

InChI:

InChI=1/C25H25N/c1-2-3-19-25(20-26,23-17-11-6-12-18-23)24(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,24H,2-3,19H2,1H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.985 kcal/mol

Physical Properties
Molecular Weight: 339.482 g/mol	logS: -6.8911	SlogP: 6.47028	Reactive groups: 0

Topological Properties
Globularity: 0.242836	Sterimol/B1: 4.05352	Sterimol/B2: 4.47914	Sterimol/B3: 5.86703
Sterimol/B4: 7.51571	Sterimol/L: 13.8159

Surface and Volume Properties
Accessible surface: 606.753	Positive charged surface: 362.644	Negative charged surface: 244.109	Volume: 364.375
Hydrophobic surface: 552.411	Hydrophilic surface: 54.342

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.