MMsINC Database Search


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MMsINC code: MMs02037516

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1nnc(Nc2ccc(cc2)C)cc1)c1ccccc1

InChI:

InChI=1/C23H25N5O2/c1-18-7-9-19(10-8-18)24-21-11-12-22(26-25-21)27-13-15-28(16-14-27)23(29)17-30-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.684 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -4.82387	SlogP: 3.25622	Reactive groups: 0

Topological Properties
Globularity: 0.0533057	Sterimol/B1: 2.29273	Sterimol/B2: 3.80814	Sterimol/B3: 5.22014
Sterimol/B4: 7.88546	Sterimol/L: 22.0567

Surface and Volume Properties
Accessible surface: 715.977	Positive charged surface: 460.174	Negative charged surface: 255.803	Volume: 392.25
Hydrophobic surface: 611.649	Hydrophilic surface: 104.328

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.