MMsINC Database Search


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MMsINC code: MMs01155037

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

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

InChI:

InChI=1/C24H25N3O3/c1-2-30-24(29)19-13-15-26(16-14-19)23(28)22-17-21(18-9-5-3-6-10-18)25-27(22)20-11-7-4-8-12-20/h3-12,17,19H,2,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9495 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -5.17127	SlogP: 3.9546	Reactive groups: 0

Topological Properties
Globularity: 0.0910067	Sterimol/B1: 2.08824	Sterimol/B2: 5.46077	Sterimol/B3: 6.14066
Sterimol/B4: 9.49022	Sterimol/L: 16.8769

Surface and Volume Properties
Accessible surface: 711.308	Positive charged surface: 446.462	Negative charged surface: 264.846	Volume: 394.25
Hydrophobic surface: 614.238	Hydrophilic surface: 97.07

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.