MMsINC Database Search


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MMsINC code: MMs02735049

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)CN(C(=O)c1ccc(cc1)CC)CCc1ncccc1

InChI:

InChI=1/C25H28N2O2/c1-3-20-8-12-22(13-9-20)25(28)27(18-16-23-7-5-6-17-26-23)19-21-10-14-24(15-11-21)29-4-2/h5-15,17H,3-4,16,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.327 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -5.2838	SlogP: 5.19414	Reactive groups: 0

Topological Properties
Globularity: 0.128956	Sterimol/B1: 2.42402	Sterimol/B2: 2.60482	Sterimol/B3: 6.51528
Sterimol/B4: 9.48909	Sterimol/L: 17.448

Surface and Volume Properties
Accessible surface: 701.694	Positive charged surface: 465.647	Negative charged surface: 236.047	Volume: 405
Hydrophobic surface: 610.62	Hydrophilic surface: 91.074

Pharmacophoric Properties
Hydrogen bond donors: 0	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.