MMsINC Database Search


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MMsINC code: MMs01359288

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C25H24N2O3/c1-16-10-11-21-19(14-16)24(18-7-3-4-8-20(18)26-21)25(29)30-15-23(28)27-13-12-17-6-2-5-9-22(17)27/h2-9,16H,10-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.834 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.03349	SlogP: 4.10561	Reactive groups: 0

Topological Properties
Globularity: 0.099833	Sterimol/B1: 2.23856	Sterimol/B2: 4.55977	Sterimol/B3: 4.76637
Sterimol/B4: 11.192	Sterimol/L: 16.6779

Surface and Volume Properties
Accessible surface: 679.576	Positive charged surface: 428.606	Negative charged surface: 246.073	Volume: 384
Hydrophobic surface: 578.66	Hydrophilic surface: 100.916

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.