MMsINC Database Search


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MMsINC code: MMs01144578

Type: Neutral
Formula: C₂₅H₂₇N₃O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C)CC

InChI:

InChI=1/C25H27N3O3/c1-3-31-25(30)20-13-15-27(16-14-20)24(29)23-17-22(19-7-5-4-6-8-19)26-28(23)21-11-9-18(2)10-12-21/h4-12,17,20H,3,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.566 kcal/mol

Physical Properties
Molecular Weight: 417.509 g/mol	logS: -5.64519	SlogP: 4.26302	Reactive groups: 0

Topological Properties
Globularity: 0.0930949	Sterimol/B1: 2.09647	Sterimol/B2: 6.4261	Sterimol/B3: 7.9285
Sterimol/B4: 8.22029	Sterimol/L: 17.2909

Surface and Volume Properties
Accessible surface: 737.695	Positive charged surface: 470.477	Negative charged surface: 267.218	Volume: 412
Hydrophobic surface: 640.624	Hydrophilic surface: 97.071

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

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Ions/Tautomers related molecules: no related molecules available.