MMsINC Database Search


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MMsINC code: MMs00891703

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)N(Cc2ccc(cc2)C)Cc2cccnc2)cc1

InChI:

InChI=1/C23H25N3O2/c1-3-28-22-12-10-21(11-13-22)25-23(27)26(17-20-5-4-14-24-15-20)16-19-8-6-18(2)7-9-19/h4-15H,3,16-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6265 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.45137	SlogP: 5.55582	Reactive groups: 0

Topological Properties
Globularity: 0.0647666	Sterimol/B1: 3.75074	Sterimol/B2: 3.89294	Sterimol/B3: 5.30679
Sterimol/B4: 9.66969	Sterimol/L: 17.6645

Surface and Volume Properties
Accessible surface: 684.154	Positive charged surface: 448.314	Negative charged surface: 235.84	Volume: 382
Hydrophobic surface: 605.164	Hydrophilic surface: 78.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.