MMsINC Database Search


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MMsINC code: MMs00387017

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O(CC)c1cc2cc(C#N)c(nc2cc1)N1CCN(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C23H23N5O2/c1-2-30-20-8-9-21-17(15-20)14-18(16-24)22(26-21)27-10-12-28(13-11-27)23(29)25-19-6-4-3-5-7-19/h3-9,14-15H,2,10-13H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.343 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -4.82111	SlogP: 3.85928	Reactive groups: 0

Topological Properties
Globularity: 0.0419806	Sterimol/B1: 2.52084	Sterimol/B2: 3.71734	Sterimol/B3: 3.83728
Sterimol/B4: 9.1179	Sterimol/L: 21.1699

Surface and Volume Properties
Accessible surface: 709.673	Positive charged surface: 461.518	Negative charged surface: 242.491	Volume: 387.5
Hydrophobic surface: 556.345	Hydrophilic surface: 153.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.