MMsINC Database Search


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MMsINC code: MMs01359204

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)N(CC)c1ccccc1

InChI:

InChI=1/C25H26N2O3/c1-3-27(18-9-5-4-6-10-18)23(28)16-30-25(29)24-19-11-7-8-12-21(19)26-22-14-13-17(2)15-20(22)24/h4-12,17H,3,13-16H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.173 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -6.17683	SlogP: 4.56944	Reactive groups: 0

Topological Properties
Globularity: 0.109658	Sterimol/B1: 2.55177	Sterimol/B2: 6.08367	Sterimol/B3: 6.96708
Sterimol/B4: 7.36126	Sterimol/L: 16.9606

Surface and Volume Properties
Accessible surface: 701.523	Positive charged surface: 430.611	Negative charged surface: 265.734	Volume: 398.125
Hydrophobic surface: 586.569	Hydrophilic surface: 114.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.