MMsINC Database Search


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MMsINC code: MMs03223895

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O=C(Nc1cc(ccc1C)C)c1ccccc1NC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C24H25N3O2/c1-15-9-11-17(3)21(13-15)25-23(28)19-7-5-6-8-20(19)26-24(29)27-22-14-16(2)10-12-18(22)4/h5-14H,1-4H3,(H,25,28)(H2,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.022 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -6.49082	SlogP: 5.81658	Reactive groups: 0

Topological Properties
Globularity: 0.0215148	Sterimol/B1: 2.09872	Sterimol/B2: 2.19908	Sterimol/B3: 4.17239
Sterimol/B4: 10.7043	Sterimol/L: 18.4257

Surface and Volume Properties
Accessible surface: 698.12	Positive charged surface: 421.238	Negative charged surface: 276.882	Volume: 390.875
Hydrophobic surface: 638.607	Hydrophilic surface: 59.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.