MMsINC Database Search


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MMsINC code: MMs00182676

Type: Neutral
Formula: C₂₃H₃₂N₂O

SMILES:

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

InChI:

InChI=1/C23H32N2O/c1-4-15-25(16-5-2)22-13-11-21(12-14-22)18-23(26)24-19(3)17-20-9-7-6-8-10-20/h6-14,19H,4-5,15-18H2,1-3H3,(H,24,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.632 kcal/mol

Physical Properties
Molecular Weight: 352.522 g/mol	logS: -4.73443	SlogP: 4.60284	Reactive groups: 0

Topological Properties
Globularity: 0.0612964	Sterimol/B1: 2.16135	Sterimol/B2: 3.92638	Sterimol/B3: 4.21665
Sterimol/B4: 8.80796	Sterimol/L: 16.6908

Surface and Volume Properties
Accessible surface: 698.811	Positive charged surface: 473.544	Negative charged surface: 225.267	Volume: 390.25
Hydrophobic surface: 596.264	Hydrophilic surface: 102.547

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.