MMsINC Database Search


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MMsINC code: MMs01269674

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)Nc1c(cccc1C(C)C)C(C)C

InChI:

InChI=1/C25H28N2O3/c1-15(2)18-10-8-11-19(16(3)4)24(18)27-23(28)14-30-25(29)21-13-17(5)26-22-12-7-6-9-20(21)22/h6-13,15-16H,14H2,1-5H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.979 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -7.04679	SlogP: 5.58552	Reactive groups: 0

Topological Properties
Globularity: 0.0894011	Sterimol/B1: 2.53238	Sterimol/B2: 2.67012	Sterimol/B3: 6.74511
Sterimol/B4: 8.29691	Sterimol/L: 18.1458

Surface and Volume Properties
Accessible surface: 717.785	Positive charged surface: 452.219	Negative charged surface: 260.111	Volume: 408.125
Hydrophobic surface: 569.791	Hydrophilic surface: 147.994

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.