MMsINC Database Search


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MMsINC code: MMs01174401

Type: Neutral
Formula: C₂₅H₂₉N₃O₃

SMILES:

O(C(=O)CNC(=O)N(Cc1ccccc1)Cc1n(ccc1)Cc1ccccc1C)CC

InChI:

InChI=1/C25H29N3O3/c1-3-31-24(29)16-26-25(30)28(17-21-11-5-4-6-12-21)19-23-14-9-15-27(23)18-22-13-8-7-10-20(22)2/h4-15H,3,16-19H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9068 kcal/mol

Physical Properties
Molecular Weight: 419.525 g/mol	logS: -4.50149	SlogP: 4.91892	Reactive groups: 1

Topological Properties
Globularity: 0.100885	Sterimol/B1: 2.7722	Sterimol/B2: 4.38698	Sterimol/B3: 5.0526
Sterimol/B4: 9.77238	Sterimol/L: 19.3648

Surface and Volume Properties
Accessible surface: 734.287	Positive charged surface: 453.628	Negative charged surface: 280.659	Volume: 425.625
Hydrophobic surface: 608.851	Hydrophilic surface: 125.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.