MMsINC Database Search


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MMsINC code: MMs00997046

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(CC)c1ccc(cc1)C1N(CCN1Cc1ccccc1O)Cc1ccccc1O

InChI:

InChI=1/C25H28N2O3/c1-2-30-22-13-11-19(12-14-22)25-26(17-20-7-3-5-9-23(20)28)15-16-27(25)18-21-8-4-6-10-24(21)29/h3-14,25,28-29H,2,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.808 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -4.37328	SlogP: 5.1414	Reactive groups: 0

Topological Properties
Globularity: 0.125936	Sterimol/B1: 2.10706	Sterimol/B2: 3.35687	Sterimol/B3: 4.4608
Sterimol/B4: 13.2728	Sterimol/L: 14.9362

Surface and Volume Properties
Accessible surface: 693.683	Positive charged surface: 473.154	Negative charged surface: 220.529	Volume: 406.625
Hydrophobic surface: 584.868	Hydrophilic surface: 108.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.