MMsINC Database Search


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MMsINC code: MMs01183869

Type: Neutral
Formula: C₂₂H₃₁N₅O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N(CC1CCCCC1)Cc1nccn1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.103 kcal/mol

Physical Properties
Molecular Weight: 397.523 g/mol	logS: -2.96935	SlogP: 3.5	Reactive groups: 0

Topological Properties
Globularity: 0.112007	Sterimol/B1: 2.29628	Sterimol/B2: 2.57428	Sterimol/B3: 6.35366
Sterimol/B4: 7.51879	Sterimol/L: 17.4791

Surface and Volume Properties
Accessible surface: 642.817	Positive charged surface: 529.692	Negative charged surface: 113.125	Volume: 392.875
Hydrophobic surface: 561.759	Hydrophilic surface: 81.058

Pharmacophoric Properties
Hydrogen bond donors: 0	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.