MMsINC Database Search


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MMsINC code: MMs03837034

Type: Neutral
Formula: C₂₂H₃₁N₅O₂

SMILES:

O(CC)c1ccccc1NC(=O)N1CCN(CC1)c1nc(nc(C)c1C(C)C)C

InChI:

InChI=1/C22H31N5O2/c1-6-29-19-10-8-7-9-18(19)25-22(28)27-13-11-26(12-14-27)21-20(15(2)3)16(4)23-17(5)24-21/h7-10,15H,6,11-14H2,1-5H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.88 kcal/mol

Physical Properties
Molecular Weight: 397.523 g/mol	logS: -4.28109	SlogP: 3.96964	Reactive groups: 0

Topological Properties
Globularity: 0.119425	Sterimol/B1: 2.27566	Sterimol/B2: 3.22728	Sterimol/B3: 6.79776
Sterimol/B4: 8.07211	Sterimol/L: 18.3565

Surface and Volume Properties
Accessible surface: 701.252	Positive charged surface: 510.703	Negative charged surface: 190.549	Volume: 401.625
Hydrophobic surface: 585.045	Hydrophilic surface: 116.207

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.