MMsINC Database Search


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MMsINC code: MMs00338632

Type: Neutral
Formula: C₂₅H₃₆N₂O

SMILES:

O=C(NC(Cc1ccccc1)C)Cc1ccc(N(CCCC)CCCC)cc1

InChI:

InChI=1/C25H36N2O/c1-4-6-17-27(18-7-5-2)24-15-13-23(14-16-24)20-25(28)26-21(3)19-22-11-9-8-10-12-22/h8-16,21H,4-7,17-20H2,1-3H3,(H,26,28)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5208 kcal/mol

Physical Properties
Molecular Weight: 380.576 g/mol	logS: -5.76487	SlogP: 5.38304	Reactive groups: 0

Topological Properties
Globularity: 0.0638006	Sterimol/B1: 2.32394	Sterimol/B2: 3.85143	Sterimol/B3: 4.87331
Sterimol/B4: 11.1755	Sterimol/L: 16.6098

Surface and Volume Properties
Accessible surface: 755.81	Positive charged surface: 527.663	Negative charged surface: 228.146	Volume: 426.875
Hydrophobic surface: 657.469	Hydrophilic surface: 98.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.