MMsINC Database Search


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MMsINC code: MMs01921539

Type: Neutral
Formula: C₂₂H₃₅N₅O₂

SMILES:

O=C1N(CCCCCC)C(=O)N(c2nc3n(c12)CC(CN3C1CCCCC1)C)C

InChI:

InChI=1/C22H35N5O2/c1-4-5-6-10-13-25-20(28)18-19(24(3)22(25)29)23-21-26(14-16(2)15-27(18)21)17-11-8-7-9-12-17/h16-17H,4-15H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1627 kcal/mol

Physical Properties
Molecular Weight: 401.555 g/mol	logS: -5.31564	SlogP: 4.5306	Reactive groups: 0

Topological Properties
Globularity: 0.0979807	Sterimol/B1: 2.26351	Sterimol/B2: 5.71606	Sterimol/B3: 6.22962
Sterimol/B4: 6.79264	Sterimol/L: 20.1424

Surface and Volume Properties
Accessible surface: 710.982	Positive charged surface: 567.229	Negative charged surface: 143.753	Volume: 406.375
Hydrophobic surface: 582.951	Hydrophilic surface: 128.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.