MMsINC Database Search


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MMsINC code: MMs00509752

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H25N3O2/c1-24(2,3)19-12-10-18(11-13-19)22(28)27-21-9-5-4-8-20(21)23(29)26-16-17-7-6-14-25-15-17/h4-15H,16H2,1-3H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.484 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -6.03034	SlogP: 4.8278	Reactive groups: 0

Topological Properties
Globularity: 0.0364606	Sterimol/B1: 2.42048	Sterimol/B2: 3.28723	Sterimol/B3: 4.81016
Sterimol/B4: 8.72197	Sterimol/L: 19.7148

Surface and Volume Properties
Accessible surface: 694.77	Positive charged surface: 445.497	Negative charged surface: 249.273	Volume: 390.625
Hydrophobic surface: 565.238	Hydrophilic surface: 129.532

Pharmacophoric Properties
Hydrogen bond donors: 2	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.