MMsINC Database Search


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MMsINC code: MMs02245133

Type: Neutral
Formula: C₂₅H₂₈N₂

SMILES:

N(=C(\N(CC)CC)/C(c1ccccc1)c1ccccc1)/c1ccc(cc1)C

InChI:

InChI=1/C25H28N2/c1-4-27(5-2)25(26-23-18-16-20(3)17-19-23)24(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-19,24H,4-5H2,1-3H3/b26-25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.706 kcal/mol

Physical Properties
Molecular Weight: 356.513 g/mol	logS: -6.17592	SlogP: 6.19892	Reactive groups: 0

Topological Properties
Globularity: 0.289321	Sterimol/B1: 2.1504	Sterimol/B2: 4.36421	Sterimol/B3: 5.81948
Sterimol/B4: 9.53671	Sterimol/L: 15.1125

Surface and Volume Properties
Accessible surface: 624.778	Positive charged surface: 390.168	Negative charged surface: 234.61	Volume: 388.375
Hydrophobic surface: 582.685	Hydrophilic surface: 42.093

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

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.