MMsINC Database Search


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MMsINC code: MMs02167131

Type: Neutral
Formula: C₂₄H₂₃N₅O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2C#N)cc1

InChI:

InChI=1/C24H23N5O2/c25-17-20-7-4-12-26-23(20)28-13-15-29(16-14-28)24(30)27-21-8-10-22(11-9-21)31-18-19-5-2-1-3-6-19/h1-12H,13-16,18H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.711 kcal/mol

Physical Properties
Molecular Weight: 413.481 g/mol	logS: -4.41512	SlogP: 4.15278	Reactive groups: 0

Topological Properties
Globularity: 0.0350512	Sterimol/B1: 3.94227	Sterimol/B2: 3.98052	Sterimol/B3: 4.51134
Sterimol/B4: 5.18205	Sterimol/L: 23.7148

Surface and Volume Properties
Accessible surface: 727.025	Positive charged surface: 469.086	Negative charged surface: 257.939	Volume: 404
Hydrophobic surface: 603.253	Hydrophilic surface: 123.772

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.