MMsINC Database Search


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MMsINC code: MMs02730335

Type: Neutral
Formula: C₂₃H₃₁N₅O₃

SMILES:

O(C(=O)c1ccc(NC(=O)N2CCN(CC2)c2nc(nc(C)c2C(C)C)C)cc1)CC

InChI:

InChI=1/C23H31N5O3/c1-6-31-22(29)18-7-9-19(10-8-18)26-23(30)28-13-11-27(12-14-28)21-20(15(2)3)16(4)24-17(5)25-21/h7-10,15H,6,11-14H2,1-5H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.001 kcal/mol

Physical Properties
Molecular Weight: 425.533 g/mol	logS: -4.61244	SlogP: 3.74764	Reactive groups: 0

Topological Properties
Globularity: 0.0531116	Sterimol/B1: 2.56136	Sterimol/B2: 5.12932	Sterimol/B3: 5.65613
Sterimol/B4: 5.83602	Sterimol/L: 22.7365

Surface and Volume Properties
Accessible surface: 742.716	Positive charged surface: 528.276	Negative charged surface: 214.439	Volume: 421.5
Hydrophobic surface: 585.52	Hydrophilic surface: 157.196

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.